2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine

C18H15ClN6O4 — CID 21080977

IUPAC2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine
SMILESCN(Cc1ccccc1[N+](=O)[O-])c1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN6O4/c1-23(11-12-4-2-3-5-15(12)24(26)27)17-16(25(28)29)10-20-18(22-17)21-14-8-6-13(19)7-9-14/h2-10H,11H2,1H3,(H,20,21,22)
InChIKeyGAGRSRAGLGKVQU-UHFFFAOYSA-N
MW414.81 g/mol
LogP4.33
Rot. Bonds7

About 2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine

2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 21080977) has the molecular formula C18H15ClN6O4 and a molecular weight of 414.81 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID21080977
Molecular FormulaC18H15ClN6O4
Molecular Weight414.81 g/mol
Exact Mass414.08
IUPAC Name2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine
SMILESCN(Cc1ccccc1[N+](=O)[O-])c1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN6O4/c1-23(11-12-4-2-3-5-15(12)24(26)27)17-16(25(28)29)10-20-18(22-17)21-14-8-6-13(19)7-9-14/h2-10H,11H2,1H3,(H,20,21,22)
InChIKeyGAGRSRAGLGKVQU-UHFFFAOYSA-N
XLogP4.33
TPSA127.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.81
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3,4-dichlorophenyl)-4-N-methyl-4-N-[(2-nitrophenyl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080623
3-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]propanenitrile
CID 21080966
2-[benzyl-[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-phenylethanol
CID 21080968
4-N-(1H-benzimidazol-2-yl)-2-N-(4-chlorophenyl)-4-N-ethyl-5-nitropyrimidine-2,4-diamine
CID 21080749
4-[[4-[2-hydroxyethyl(methyl)amino]-5-nitropyrimidin-2-yl]amino]-N-phenylbenzamide
CID 21081000
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210574
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545
5-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]-methylamino]-1,3-dihydroisoindole-2-carboxamide
CID 67210252
4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21077540
N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 21077528
2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)cyclohexyl]-5-nitropyrimidine-2,4-diamine
CID 21080822
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid
CID 68581957

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine (CID 21080977) is 2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine is CN(Cc1ccccc1[N+](=O)[O-])c1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of 2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is GAGRSRAGLGKVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O4/c1-23(11-12-4-2-3-5-15(12)24(26)27)17-16(25(28)29)10-20-18(22-17)21-14-8-6-13(19)7-9-14/h2-10H,11H2,1H3,(H,20,21,22).
What are the key properties of 2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine?
2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 414.81 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 21080977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).