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

C17H13Cl2N5O2 — CID 22533029

IUPAC4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccccc2Cl)ncnc1Nc1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl2N5O2/c18-12-5-7-13(8-6-12)23-17-15(24(25)26)16(21-10-22-17)20-9-11-3-1-2-4-14(11)19/h1-8,10H,9H2,(H2,20,21,22,23)
InChIKeyDXAZTTHJPYFGAF-UHFFFAOYSA-N
MW390.23 g/mol
LogP5.05
Rot. Bonds6

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

4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 22533029) has the molecular formula C17H13Cl2N5O2 and a molecular weight of 390.23 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID22533029
Molecular FormulaC17H13Cl2N5O2
Molecular Weight390.23 g/mol
Exact Mass389.04
IUPAC Name4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccccc2Cl)ncnc1Nc1ccc(Cl)cc1
InChIInChI=1S/C17H13Cl2N5O2/c18-12-5-7-13(8-6-12)23-17-15(24(25)26)16(21-10-22-17)20-9-11-3-1-2-4-14(11)19/h1-8,10H,9H2,(H2,20,21,22,23)
InChIKeyDXAZTTHJPYFGAF-UHFFFAOYSA-N
XLogP5.05
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.23
LogP ≤ 55.05
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
6-N-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 22537839
4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23484098
1-[3-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]phenyl]ethanone
CID 23486224
dimethyl 5-[[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486431
6-N-(4-chlorophenyl)-4-N-(2-ethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482683
6-N-(4-chlorophenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22530912
4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532829
4-N-[(2-chlorophenyl)methyl]-5-nitro-6-N-(2-piperidin-1-ylethyl)pyrimidine-4,6-diamine
CID 22526145
N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22537139
6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532740
4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495137

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine (CID 22533029) is 4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCc2ccccc2Cl)ncnc1Nc1ccc(Cl)cc1.
What is the InChIKey of 4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is DXAZTTHJPYFGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5O2/c18-12-5-7-13(8-6-12)23-17-15(24(25)26)16(21-10-22-17)20-9-11-3-1-2-4-14(11)19/h1-8,10H,9H2,(H2,20,21,22,23).
What are the key properties of 4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 390.23 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22533029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).