2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine

C24H22Cl2N8O8 — CID 157386762

IUPAC2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine
SMILESCOc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(OC)c(OC)c3)n2)cc1OC.O=[N+]([O-])c1cnc(Cl)nc1Cl
InChIInChI=1S/C20H21N5O6.C4HCl2N3O2/c1-28-15-7-5-12(9-17(15)30-3)22-19-14(25(26)27)11-21-20(24-19)23-13-6-8-16(29-2)18(10-13)31-4;5-3-2(9(10)11)1-7-4(6)8-3/h5-11H,1-4H3,(H2,21,22,23,24);1H
InChIKeyBLNIVLUDFBHASN-UHFFFAOYSA-N
MW621.39 g/mol
LogP5.60
Rot. Bonds10

About 2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine

2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine (PubChem CID 157386762) has the molecular formula C24H22Cl2N8O8 and a molecular weight of 621.39 g/mol. Its IUPAC name is 2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine.

Molecular Properties

Compound Name2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine
PubChem CID157386762
Molecular FormulaC24H22Cl2N8O8
Molecular Weight621.39 g/mol
Exact Mass620.09
IUPAC Name2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine
SMILESCOc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(OC)c(OC)c3)n2)cc1OC.O=[N+]([O-])c1cnc(Cl)nc1Cl
InChIInChI=1S/C20H21N5O6.C4HCl2N3O2/c1-28-15-7-5-12(9-17(15)30-3)22-19-14(25(26)27)11-21-20(24-19)23-13-6-8-16(29-2)18(10-13)31-4;5-3-2(9(10)11)1-7-4(6)8-3/h5-11H,1-4H3,(H2,21,22,23,24);1H
InChIKeyBLNIVLUDFBHASN-UHFFFAOYSA-N
XLogP5.60
TPSA198.82 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.39
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

2-N,4-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine
CID 159449059
2-chloro-N-(2-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 114043106
2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine
CID 158883695
6-chloro-N-(3,4-dimethoxyphenyl)-5-nitropyrimidin-4-amine
CID 62101180
2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate
CID 162140830
2-chloro-5-nitro-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 89428713
5-[(2-chloro-5-nitropyrimidin-4-yl)amino]-1,3-dihydrobenzimidazol-2-one
CID 142478716
[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenyl]carbamic acid
CID 174840132
4-N-(2,3-dihydro-1H-indol-4-yl)-5-nitro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 71017281
4-N-(3,4-dimethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 2960174
2-N-[3-(aminomethyl)-4-chlorophenyl]-4-N-methyl-5-nitropyrimidine-2,4-diamine
CID 21077470
2-chloro-N-(2,4-dimethylphenyl)-5-nitropyrimidin-4-amine
CID 114043110

Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine?
The IUPAC name of 2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine (CID 157386762) is 2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine.
What is the SMILES notation for 2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine?
The canonical SMILES for 2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine is COc1ccc(Nc2ncc([N+](=O)[O-])c(Nc3ccc(OC)c(OC)c3)n2)cc1OC.O=[N+]([O-])c1cnc(Cl)nc1Cl.
What is the InChIKey of 2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine?
The InChIKey is BLNIVLUDFBHASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O6.C4HCl2N3O2/c1-28-15-7-5-12(9-17(15)30-3)22-19-14(25(26)27)11-21-20(24-19)23-13-6-8-16(29-2)18(10-13)31-4;5-3-2(9(10)11)1-7-4(6)8-3/h5-11H,1-4H3,(H2,21,22,23,24);1H.
What are the key properties of 2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine?
2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine has a molecular weight of 621.39 g/mol, XLogP of 5.60, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis(3,4-dimethoxyphenyl)-5-nitropyrimidine-2,4-diamine;2,4-dichloro-5-nitropyrimidine is sourced from PubChem (CID 157386762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).