4-N-[(4-aminocyclohexyl)methyl]-2-N-(1,2-diphenylethyl)-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;1,2-diphenylethanamine;hydrochloride

C85H108Cl2N18O10 — CID 159435100

IUPAC4-N-[(4-aminocyclohexyl)methyl]-2-N-(1,2-diphenylethyl)-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;1,2-diphenylethanamine;hydrochloride
SMILESCC(C)(C)OC(=O)NC1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)NC1CCC(CNc2nc(NC(Cc3ccccc3)c3ccccc3)ncc2[N+](=O)[O-])CC1.Cl.NC(Cc1ccccc1)c1ccccc1.NC1CCC(CNc2nc(NC(Cc3ccccc3)c3ccccc3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C30H38N6O4.C25H30N6O2.C16H24ClN5O4.C14H15N.ClH/c1-30(2,3)40-29(37)33-24-16-14-22(15-17-24)19-31-27-26(36(38)39)20-32-28(35-27)34-25(23-12-8-5-9-13-23)18-21-10-6-4-7-11-21;26-21-13-11-19(12-14-21)16-27-24-23(31(32)33)17-28-25(30-24)29-22(20-9-5-2-6-10-20)15-18-7-3-1-4-8-18;1-16(2,3)26-15(23)20-11-6-4-10(5-7-11)8-18-13-12(22(24)25)9-19-14(17)21-13;15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12;/h4-13,20,22,24-25H,14-19H2,1-3H3,(H,33,37)(H2,31,32,34,35);1-10,17,19,21-22H,11-16,26H2,(H2,27,28,29,30);9-11H,4-8H2,1-3H3,(H,20,23)(H,18,19,21);1-10,14H,11,15H2;1H
InChIKeyCQPLQIXLMBZZDG-UHFFFAOYSA-N
MW1612.82 g/mol
LogP17.87
Rot. Bonds27

About 4-N-[(4-aminocyclohexyl)methyl]-2-N-(1,2-diphenylethyl)-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;1,2-diphenylethanamine;hydrochloride

4-N-[(4-aminocyclohexyl)methyl]-2-N-(1,2-diphenylethyl)-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;1,2-diphenylethanamine;hydrochloride (PubChem CID 159435100) has the molecular formula C85H108Cl2N18O10 and a molecular weight of 1612.82 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-2-N-(1,2-diphenylethyl)-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;1,2-diphenylethanamine;hydrochloride.

Molecular Properties

Compound Name4-N-[(4-aminocyclohexyl)methyl]-2-N-(1,2-diphenylethyl)-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;1,2-diphenylethanamine;hydrochloride
PubChem CID159435100
Molecular FormulaC85H108Cl2N18O10
Molecular Weight1612.82 g/mol
Exact Mass1610.79
IUPAC Name4-N-[(4-aminocyclohexyl)methyl]-2-N-(1,2-diphenylethyl)-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;1,2-diphenylethanamine;hydrochloride
SMILESCC(C)(C)OC(=O)NC1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)NC1CCC(CNc2nc(NC(Cc3ccccc3)c3ccccc3)ncc2[N+](=O)[O-])CC1.Cl.NC(Cc1ccccc1)c1ccccc1.NC1CCC(CNc2nc(NC(Cc3ccccc3)c3ccccc3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C30H38N6O4.C25H30N6O2.C16H24ClN5O4.C14H15N.ClH/c1-30(2,3)40-29(37)33-24-16-14-22(15-17-24)19-31-27-26(36(38)39)20-32-28(35-27)34-25(23-12-8-5-9-13-23)18-21-10-6-4-7-11-21;26-21-13-11-19(12-14-21)16-27-24-23(31(32)33)17-28-25(30-24)29-22(20-9-5-2-6-10-20)15-18-7-3-1-4-8-18;1-16(2,3)26-15(23)20-11-6-4-10(5-7-11)8-18-13-12(22(24)25)9-19-14(17)21-13;15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12;/h4-13,20,22,24-25H,14-19H2,1-3H3,(H,33,37)(H2,31,32,34,35);1-10,17,19,21-22H,11-16,26H2,(H2,27,28,29,30);9-11H,4-8H2,1-3H3,(H,20,23)(H,18,19,21);1-10,14H,11,15H2;1H
InChIKeyCQPLQIXLMBZZDG-UHFFFAOYSA-N
XLogP17.87
TPSA395.61 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds27
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001612.82
LogP ≤ 517.87
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 4-N-[(4-aminocyclohexyl)methyl]-2-N-(1,2-diphenylethyl)-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;1,2-diphenylethanamine;hydrochloride with MolForge

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Related Compounds

Tert-butyl 4-[4-[5-imidazol-1-yl-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
CID 18335020
Tert-butyl 3-[[[2-[(3,4-difluorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 58155931
(S)-tert-butyl-3-((2-(3,4-difluorobenzylamino)-5-nitropyrimidin-4-ylamino)methyl)piperidine-1-carboxylate
CID 66937850
4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-5-chloro-1H-pyridin-2-one;4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-1H-pyridin-2-one;4-N-[(4-aminocyclohexyl)methyl]-2-N-(1,2-diphenylethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[4-(trifluoromethyl)-3-pyridinyl]methyl]pyrimidine-2,4-diamine
CID 157533331
acetyl chloride;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-[(4-aminophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;bis(dichloromethane);methane;2,2,2-trifluoroacetaldehyde
CID 158423371
tert-butyl (3R,4R)-4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 175992049
tert-butyl (3S,4R)-4-[[6-(dibenzylamino)-5-nitropyrimidin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 175992071
tert-butyl N-[2-[4-[[4-(methylamino)-5-nitropyrimidin-2-yl]amino]phenyl]ethyl]carbamate
CID 21077495
tert-butyl 4-[4-[5-(1H-imidazol-5-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
CID 22142984
N4-{[trans-4-(4-acetylpiperazin-1-yl)cyclohexyl]methyl)-N2-([3'-(aminomethyl)-2-methylbiphenyl-3-yl]methyl}-5-nitropyrimidine-2,4-diamine
CID 24768707
tert-butyl 4-[4-[5-(1H-imidazol-2-yl)-2-[2-[(5-nitro-2-pyridinyl)amino]ethylamino]pyrimidin-4-yl]phenyl]piperazine-1-carboxylate
CID 57259253
tert-butyl N-[4-[[[2-[(4-acetamidophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
CID 57885569

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-(1,2-diphenylethyl)-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;1,2-diphenylethanamine;hydrochloride?
The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-(1,2-diphenylethyl)-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;1,2-diphenylethanamine;hydrochloride (CID 159435100) is 4-N-[(4-aminocyclohexyl)methyl]-2-N-(1,2-diphenylethyl)-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;1,2-diphenylethanamine;hydrochloride.
What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-2-N-(1,2-diphenylethyl)-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;1,2-diphenylethanamine;hydrochloride?
The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-2-N-(1,2-diphenylethyl)-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;1,2-diphenylethanamine;hydrochloride is CC(C)(C)OC(=O)NC1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1.CC(C)(C)OC(=O)NC1CCC(CNc2nc(NC(Cc3ccccc3)c3ccccc3)ncc2[N+](=O)[O-])CC1.Cl.NC(Cc1ccccc1)c1ccccc1.NC1CCC(CNc2nc(NC(Cc3ccccc3)c3ccccc3)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-2-N-(1,2-diphenylethyl)-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;1,2-diphenylethanamine;hydrochloride?
The InChIKey is CQPLQIXLMBZZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O4.C25H30N6O2.C16H24ClN5O4.C14H15N.ClH/c1-30(2,3)40-29(37)33-24-16-14-22(15-17-24)19-31-27-26(36(38)39)20-32-28(35-27)34-25(23-12-8-5-9-13-23)18-21-10-6-4-7-11-21;26-21-13-11-19(12-14-21)16-27-24-23(31(32)33)17-28-25(30-24)29-22(20-9-5-2-6-10-20)15-18-7-3-1-4-8-18;1-16(2,3)26-15(23)20-11-6-4-10(5-7-11)8-18-13-12(22(24)25)9-19-14(17)21-13;15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12;/h4-13,20,22,24-25H,14-19H2,1-3H3,(H,33,37)(H2,31,32,34,35);1-10,17,19,21-22H,11-16,26H2,(H2,27,28,29,30);9-11H,4-8H2,1-3H3,(H,20,23)(H,18,19,21);1-10,14H,11,15H2;1H.
What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-2-N-(1,2-diphenylethyl)-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;1,2-diphenylethanamine;hydrochloride?
4-N-[(4-aminocyclohexyl)methyl]-2-N-(1,2-diphenylethyl)-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;1,2-diphenylethanamine;hydrochloride has a molecular weight of 1612.82 g/mol, XLogP of 17.87, 27 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-aminocyclohexyl)methyl]-2-N-(1,2-diphenylethyl)-5-nitropyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;tert-butyl N-[4-[[[2-(1,2-diphenylethylamino)-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate;1,2-diphenylethanamine;hydrochloride is sourced from PubChem (CID 159435100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).