tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-amino-2-propoxyphenyl)carbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine

C110H131ClN20O20 — CID 162243981

IUPACtert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-amino-2-propoxyphenyl)carbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine
SMILESCCCOc1ccc(N)cc1NC(=O)OC(C)(C)C.CCCOc1ccc([N+](=O)[O-])cc1NC(=O)OC(C)(C)C.COCCOc1ccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)cc1NC(=O)OC(C)(C)C.COCCOc1ccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])cc1NC(=O)OC(C)(C)C.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H36N6O6.C32H38N6O4.C18H15ClN4O2.C14H20N2O5.C14H22N2O3/c1-32(2,3)44-31(39)36-26-19-25(15-16-27(26)43-18-17-42-4)35-29-28(38(40)41)30(34-22-33-29)37(20-23-11-7-5-8-12-23)21-24-13-9-6-10-14-24;1-32(2,3)42-31(39)37-26-19-25(15-16-27(26)41-18-17-40-4)36-29-28(33)30(35-22-34-29)38(20-23-11-7-5-8-12-23)21-24-13-9-6-10-14-24;19-17-16(23(24)25)18(21-13-20-17)22(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15;1-5-8-20-12-7-6-10(16(18)19)9-11(12)15-13(17)21-14(2,3)4;1-5-8-18-12-7-6-10(15)9-11(12)16-13(17)19-14(2,3)4/h5-16,19,22H,17-18,20-21H2,1-4H3,(H,36,39)(H,33,34,35);5-16,19,22H,17-18,20-21,33H2,1-4H3,(H,37,39)(H,34,35,36);1-10,13H,11-12H2;6-7,9H,5,8H2,1-4H3,(H,15,17);6-7,9H,5,8,15H2,1-4H3,(H,16,17)
InChIKeyZXBRVXCUMGEFJX-UHFFFAOYSA-N
MW2088.83 g/mol
LogP24.47
Rot. Bonds40

About tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-amino-2-propoxyphenyl)carbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine

tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-amino-2-propoxyphenyl)carbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine (PubChem CID 162243981) has the molecular formula C110H131ClN20O20 and a molecular weight of 2088.83 g/mol. Its IUPAC name is tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-amino-2-propoxyphenyl)carbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Nametert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-amino-2-propoxyphenyl)carbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine
PubChem CID162243981
Molecular FormulaC110H131ClN20O20
Molecular Weight2088.83 g/mol
Exact Mass2086.95
IUPAC Nametert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-amino-2-propoxyphenyl)carbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine
SMILESCCCOc1ccc(N)cc1NC(=O)OC(C)(C)C.CCCOc1ccc([N+](=O)[O-])cc1NC(=O)OC(C)(C)C.COCCOc1ccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)cc1NC(=O)OC(C)(C)C.COCCOc1ccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])cc1NC(=O)OC(C)(C)C.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C32H36N6O6.C32H38N6O4.C18H15ClN4O2.C14H20N2O5.C14H22N2O3/c1-32(2,3)44-31(39)36-26-19-25(15-16-27(26)43-18-17-42-4)35-29-28(38(40)41)30(34-22-33-29)37(20-23-11-7-5-8-12-23)21-24-13-9-6-10-14-24;1-32(2,3)42-31(39)37-26-19-25(15-16-27(26)41-18-17-40-4)36-29-28(33)30(35-22-34-29)38(20-23-11-7-5-8-12-23)21-24-13-9-6-10-14-24;19-17-16(23(24)25)18(21-13-20-17)22(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15;1-5-8-20-12-7-6-10(16(18)19)9-11(12)15-13(17)21-14(2,3)4;1-5-8-18-12-7-6-10(15)9-11(12)16-13(17)19-14(2,3)4/h5-16,19,22H,17-18,20-21H2,1-4H3,(H,36,39)(H,33,34,35);5-16,19,22H,17-18,20-21,33H2,1-4H3,(H,37,39)(H,34,35,36);1-10,13H,11-12H2;6-7,9H,5,8H2,1-4H3,(H,15,17);6-7,9H,5,8,15H2,1-4H3,(H,16,17)
InChIKeyZXBRVXCUMGEFJX-UHFFFAOYSA-N
XLogP24.47
TPSA501.28 Ų
H-Bond Donors8
H-Bond Acceptors33
Rotatable Bonds40
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002088.83
LogP ≤ 524.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-amino-2-propoxyphenyl)carbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine with MolForge

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Related Compounds

2-amino-4-nitrophenol;tert-butyl 6-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-amino-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl 6-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2,3-dihydro-1,4-benzoxazine-4-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 6-nitro-2,3-dihydro-1,4-benzoxazine-4-carboxylate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine;1,2-dibromoethane;6-nitro-3,4-dihydro-2H-1,4-benzoxazine
CID 160541959
4-N,4-N-dibenzyl-6-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23488409
4-N,4-N-dibenzyl-6-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23488361
4-N,4-N-dibenzyl-6-N-(3-chloro-4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485212
4-N,4-N-dibenzyl-6-N-[4-(2-methoxyethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 141395582
4-N,4-N-dibenzyl-6-N-(3-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23488339
1-[4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23488349
4-N,4-N-dibenzyl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487064
N-[4-[[6-[bis(2-methoxyethyl)amino]-5-nitropyrimidin-4-yl]amino]phenyl]acetamide
CID 23493727
N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23488375
6-N-(4-chlorophenyl)-4-N,4-N-bis(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23493662
N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 23488376

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-amino-2-propoxyphenyl)carbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine?
The IUPAC name of tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-amino-2-propoxyphenyl)carbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine (CID 162243981) is tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-amino-2-propoxyphenyl)carbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine.
What is the SMILES notation for tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-amino-2-propoxyphenyl)carbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine?
The canonical SMILES for tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-amino-2-propoxyphenyl)carbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine is CCCOc1ccc(N)cc1NC(=O)OC(C)(C)C.CCCOc1ccc([N+](=O)[O-])cc1NC(=O)OC(C)(C)C.COCCOc1ccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2N)cc1NC(=O)OC(C)(C)C.COCCOc1ccc(Nc2ncnc(N(Cc3ccccc3)Cc3ccccc3)c2[N+](=O)[O-])cc1NC(=O)OC(C)(C)C.O=[N+]([O-])c1c(Cl)ncnc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-amino-2-propoxyphenyl)carbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine?
The InChIKey is ZXBRVXCUMGEFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O6.C32H38N6O4.C18H15ClN4O2.C14H20N2O5.C14H22N2O3/c1-32(2,3)44-31(39)36-26-19-25(15-16-27(26)43-18-17-42-4)35-29-28(38(40)41)30(34-22-33-29)37(20-23-11-7-5-8-12-23)21-24-13-9-6-10-14-24;1-32(2,3)42-31(39)37-26-19-25(15-16-27(26)41-18-17-40-4)36-29-28(33)30(35-22-34-29)38(20-23-11-7-5-8-12-23)21-24-13-9-6-10-14-24;19-17-16(23(24)25)18(21-13-20-17)22(11-14-7-3-1-4-8-14)12-15-9-5-2-6-10-15;1-5-8-20-12-7-6-10(16(18)19)9-11(12)15-13(17)21-14(2,3)4;1-5-8-18-12-7-6-10(15)9-11(12)16-13(17)19-14(2,3)4/h5-16,19,22H,17-18,20-21H2,1-4H3,(H,36,39)(H,33,34,35);5-16,19,22H,17-18,20-21,33H2,1-4H3,(H,37,39)(H,34,35,36);1-10,13H,11-12H2;6-7,9H,5,8H2,1-4H3,(H,15,17);6-7,9H,5,8,15H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-amino-2-propoxyphenyl)carbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine?
tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-amino-2-propoxyphenyl)carbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine has a molecular weight of 2088.83 g/mol, XLogP of 24.47, 40 rotatable bonds, 8 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[[5-amino-6-(dibenzylamino)pyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-amino-2-propoxyphenyl)carbamate;tert-butyl N-[5-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-2-(2-methoxyethoxy)phenyl]carbamate;tert-butyl N-(5-nitro-2-propoxyphenyl)carbamate;N,N-dibenzyl-6-chloro-5-nitropyrimidin-4-amine is sourced from PubChem (CID 162243981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).