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

C18H15Cl2N5O2 — CID 22538950

IUPAC4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccccc2Cl)ncnc1NCc1ccccc1Cl
InChIInChI=1S/C18H15Cl2N5O2/c19-14-7-3-1-5-12(14)9-21-17-16(25(26)27)18(24-11-23-17)22-10-13-6-2-4-8-15(13)20/h1-8,11H,9-10H2,(H2,21,22,23,24)
InChIKeyDCRVHYDASPQWCT-UHFFFAOYSA-N
MW404.26 g/mol
LogP4.92
Rot. Bonds7

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

4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 22538950) has the molecular formula C18H15Cl2N5O2 and a molecular weight of 404.26 g/mol. Its IUPAC name is 4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID22538950
Molecular FormulaC18H15Cl2N5O2
Molecular Weight404.26 g/mol
Exact Mass403.06
IUPAC Name4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1c(NCc2ccccc2Cl)ncnc1NCc1ccccc1Cl
InChIInChI=1S/C18H15Cl2N5O2/c19-14-7-3-1-5-12(14)9-21-17-16(25(26)27)18(24-11-23-17)22-10-13-6-2-4-8-15(13)20/h1-8,11H,9-10H2,(H2,21,22,23,24)
InChIKeyDCRVHYDASPQWCT-UHFFFAOYSA-N
XLogP4.92
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.92
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-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22533029
4-N-(3-chloro-2-methylphenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23484098
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-[(2-chlorophenyl)methyl]-4-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 22537839
N-[(2-chlorophenyl)methyl]-6-cyclohexyloxy-5-nitropyrimidin-4-amine
CID 22538961
4-N-butyl-6-N-[(2-chlorophenyl)methyl]-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23491848
N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22536805
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
N-[(2-chlorophenyl)methyl]-5-nitro-6-quinolin-8-ylsulfanylpyrimidin-4-amine
CID 22538972
4-N-(2-chlorophenyl)-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22532042

Frequently Asked Questions

What is the IUPAC name of 4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine (CID 22538950) is 4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine is O=[N+]([O-])c1c(NCc2ccccc2Cl)ncnc1NCc1ccccc1Cl.
What is the InChIKey of 4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is DCRVHYDASPQWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2N5O2/c19-14-7-3-1-5-12(14)9-21-17-16(25(26)27)18(24-11-23-17)22-10-13-6-2-4-8-15(13)20/h1-8,11H,9-10H2,(H2,21,22,23,24).
What are the key properties of 4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 404.26 g/mol, XLogP of 4.92, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,6-N-bis[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22538950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).