6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine

C17H13ClN6O4 — CID 22532740

IUPAC6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1cccc(Nc2ncnc(NCc3ccc(Cl)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN6O4/c18-12-6-4-11(5-7-12)9-19-16-15(24(27)28)17(21-10-20-16)22-13-2-1-3-14(8-13)23(25)26/h1-8,10H,9H2,(H2,19,20,21,22)
InChIKeyDXNWMNKUNPSUQZ-UHFFFAOYSA-N
MW400.78 g/mol
LogP4.30
Rot. Bonds7

About 6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine

6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine (PubChem CID 22532740) has the molecular formula C17H13ClN6O4 and a molecular weight of 400.78 g/mol. Its IUPAC name is 6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
PubChem CID22532740
Molecular FormulaC17H13ClN6O4
Molecular Weight400.78 g/mol
Exact Mass400.07
IUPAC Name6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1cccc(Nc2ncnc(NCc3ccc(Cl)cc3)c2[N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN6O4/c18-12-6-4-11(5-7-12)9-19-16-15(24(27)28)17(21-10-20-16)22-13-2-1-3-14(8-13)23(25)26/h1-8,10H,9H2,(H2,19,20,21,22)
InChIKeyDXNWMNKUNPSUQZ-UHFFFAOYSA-N
XLogP4.30
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.78
LogP ≤ 54.30
H-Bond Donors ≤ 52
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'}

Analyze 6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 22532627
4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532492
4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide
CID 22532745
4-N-(3-chlorophenyl)-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481319
4-N-[(4-chlorophenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22534610
6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22531801
4-N-(4-butoxyphenyl)-6-N-[(4-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23495137
5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 4140408
4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23484007
4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487347
6-N-[(4-chlorophenyl)methyl]-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 22528665
4-N-(4-chlorophenyl)-6-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22533029

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine (CID 22532740) is 6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine is O=[N+]([O-])c1cccc(Nc2ncnc(NCc3ccc(Cl)cc3)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
The InChIKey is DXNWMNKUNPSUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN6O4/c18-12-6-4-11(5-7-12)9-19-16-15(24(27)28)17(21-10-20-16)22-13-2-1-3-14(8-13)23(25)26/h1-8,10H,9H2,(H2,19,20,21,22).
What are the key properties of 6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine has a molecular weight of 400.78 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22532740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).