4-N-(1H-benzimidazol-2-yl)-2-N-(4-chlorophenyl)-4-N-ethyl-5-nitropyrimidine-2,4-diamine

C19H16ClN7O2 — CID 21080749

IUPAC4-N-(1H-benzimidazol-2-yl)-2-N-(4-chlorophenyl)-4-N-ethyl-5-nitropyrimidine-2,4-diamine
SMILESCCN(c1nc2ccccc2[nH]1)c1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C19H16ClN7O2/c1-2-26(19-23-14-5-3-4-6-15(14)24-19)17-16(27(28)29)11-21-18(25-17)22-13-9-7-12(20)8-10-13/h3-11H,2H2,1H3,(H,23,24)(H,21,22,25)
InChIKeyRZRPYRZDBJFBBH-UHFFFAOYSA-N
MW409.84 g/mol
LogP4.82
Rot. Bonds6

About 4-N-(1H-benzimidazol-2-yl)-2-N-(4-chlorophenyl)-4-N-ethyl-5-nitropyrimidine-2,4-diamine

4-N-(1H-benzimidazol-2-yl)-2-N-(4-chlorophenyl)-4-N-ethyl-5-nitropyrimidine-2,4-diamine (PubChem CID 21080749) has the molecular formula C19H16ClN7O2 and a molecular weight of 409.84 g/mol. Its IUPAC name is 4-N-(1H-benzimidazol-2-yl)-2-N-(4-chlorophenyl)-4-N-ethyl-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-benzimidazol-2-yl)-2-N-(4-chlorophenyl)-4-N-ethyl-5-nitropyrimidine-2,4-diamine
PubChem CID21080749
Molecular FormulaC19H16ClN7O2
Molecular Weight409.84 g/mol
Exact Mass409.11
IUPAC Name4-N-(1H-benzimidazol-2-yl)-2-N-(4-chlorophenyl)-4-N-ethyl-5-nitropyrimidine-2,4-diamine
SMILESCCN(c1nc2ccccc2[nH]1)c1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C19H16ClN7O2/c1-2-26(19-23-14-5-3-4-6-15(14)24-19)17-16(27(28)29)11-21-18(25-17)22-13-9-7-12(20)8-10-13/h3-11H,2H2,1H3,(H,23,24)(H,21,22,25)
InChIKeyRZRPYRZDBJFBBH-UHFFFAOYSA-N
XLogP4.82
TPSA112.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-chlorophenyl)-4-N-methyl-5-nitro-4-N-[(2-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 21080977
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
N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 21077528
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]acetic acid
CID 21077545
4-N-(4-aminobutyl)-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21077540
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210574
4-ethoxy-5-nitro-N-phenylpyrimidin-2-amine
CID 121013586
4-N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-N-(4-chlorophenyl)-5-nitropyrimidine-2,4-diamine
CID 21080784
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethanimidamide
CID 67210652
2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]-2-methylpropanoic acid
CID 68581957
5-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]-methylamino]-1,3-dihydroisoindole-2-carboxamide
CID 67210252

Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-benzimidazol-2-yl)-2-N-(4-chlorophenyl)-4-N-ethyl-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-benzimidazol-2-yl)-2-N-(4-chlorophenyl)-4-N-ethyl-5-nitropyrimidine-2,4-diamine (CID 21080749) is 4-N-(1H-benzimidazol-2-yl)-2-N-(4-chlorophenyl)-4-N-ethyl-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-benzimidazol-2-yl)-2-N-(4-chlorophenyl)-4-N-ethyl-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-benzimidazol-2-yl)-2-N-(4-chlorophenyl)-4-N-ethyl-5-nitropyrimidine-2,4-diamine is CCN(c1nc2ccccc2[nH]1)c1nc(Nc2ccc(Cl)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of 4-N-(1H-benzimidazol-2-yl)-2-N-(4-chlorophenyl)-4-N-ethyl-5-nitropyrimidine-2,4-diamine?
The InChIKey is RZRPYRZDBJFBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN7O2/c1-2-26(19-23-14-5-3-4-6-15(14)24-19)17-16(27(28)29)11-21-18(25-17)22-13-9-7-12(20)8-10-13/h3-11H,2H2,1H3,(H,23,24)(H,21,22,25).
What are the key properties of 4-N-(1H-benzimidazol-2-yl)-2-N-(4-chlorophenyl)-4-N-ethyl-5-nitropyrimidine-2,4-diamine?
4-N-(1H-benzimidazol-2-yl)-2-N-(4-chlorophenyl)-4-N-ethyl-5-nitropyrimidine-2,4-diamine has a molecular weight of 409.84 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-benzimidazol-2-yl)-2-N-(4-chlorophenyl)-4-N-ethyl-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 21080749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).