4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine

C18H15Cl2N5O2 — CID 23484098

IUPAC4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCc1c(Cl)cccc1Nc1ncnc(NCc2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C18H15Cl2N5O2/c1-11-13(19)7-4-8-15(11)24-18-16(25(26)27)17(22-10-23-18)21-9-12-5-2-3-6-14(12)20/h2-8,10H,9H2,1H3,(H2,21,22,23,24)
InChIKeyHRWQMHPPTUMVFU-UHFFFAOYSA-N
MW404.26 g/mol
LogP5.36
Rot. Bonds6

About 4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine

4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 23484098) has the molecular formula C18H15Cl2N5O2 and a molecular weight of 404.26 g/mol. Its IUPAC name is 4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID23484098
Molecular FormulaC18H15Cl2N5O2
Molecular Weight404.26 g/mol
Exact Mass403.06
IUPAC Name4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCc1c(Cl)cccc1Nc1ncnc(NCc2ccccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C18H15Cl2N5O2/c1-11-13(19)7-4-8-15(11)24-18-16(25(26)27)17(22-10-23-18)21-9-12-5-2-3-6-14(12)20/h2-8,10H,9H2,1H3,(H2,21,22,23,24)
InChIKeyHRWQMHPPTUMVFU-UHFFFAOYSA-N
XLogP5.36
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.26
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22538950
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483963
6-N-(1,3-benzodioxol-5-ylmethyl)-4-N-(3-chloro-2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480994
4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22533029
6-N-(3-chloro-2-methylphenyl)-5-nitro-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 23483919
4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22532042
1-[3-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486224
4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23484007
4-N-(3-chloro-2-methylphenyl)-6-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23484014
dimethyl 5-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486431
1-[4-[[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23484015
4-N-(2-bromo-3-chlorophenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 103481875

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine (CID 23484098) is 4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine is Cc1c(Cl)cccc1Nc1ncnc(NCc2ccccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is HRWQMHPPTUMVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O2/c1-11-13(19)7-4-8-15(11)24-18-16(25(26)27)17(22-10-23-18)21-9-12-5-2-3-6-14(12)20/h2-8,10H,9H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 404.26 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23484098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).