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

C16H11ClN6O4 — CID 22532492

IUPAC4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1cccc(Nc2ncnc(Nc3cccc(Cl)c3)c2[N+](=O)[O-])c1
InChIInChI=1S/C16H11ClN6O4/c17-10-3-1-4-11(7-10)20-15-14(23(26)27)16(19-9-18-15)21-12-5-2-6-13(8-12)22(24)25/h1-9H,(H2,18,19,20,21)
InChIKeyHSIVPASGRAQGGI-UHFFFAOYSA-N
MW386.76 g/mol
LogP4.43
Rot. Bonds6

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

4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine (PubChem CID 22532492) has the molecular formula C16H11ClN6O4 and a molecular weight of 386.76 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
PubChem CID22532492
Molecular FormulaC16H11ClN6O4
Molecular Weight386.76 g/mol
Exact Mass386.05
IUPAC Name4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
SMILESO=[N+]([O-])c1cccc(Nc2ncnc(Nc3cccc(Cl)c3)c2[N+](=O)[O-])c1
InChIInChI=1S/C16H11ClN6O4/c17-10-3-1-4-11(7-10)20-15-14(23(26)27)16(19-9-18-15)21-12-5-2-6-13(8-12)22(24)25/h1-9H,(H2,18,19,20,21)
InChIKeyHSIVPASGRAQGGI-UHFFFAOYSA-N
XLogP4.43
TPSA136.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.76
LogP ≤ 54.43
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'}

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Related Compounds

4-N-(3-chlorophenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482003
6-N-(3-chlorophenyl)-4-N-(3,4-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532574
6-N-[(4-chlorophenyl)methyl]-5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532740
5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 4140408
6-(2-tert-butylhydrazinyl)-N-(3-chlorophenyl)-5-nitropyrimidin-4-amine
CID 22532548
4-N-(3-chloro-2-methylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23484007
4-chloro-N'-[5-nitro-6-(3-nitroanilino)pyrimidin-4-yl]benzohydrazide
CID 22532745
4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487347
6-N-(3-chlorophenyl)-4-N-(2-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22531902
6-N-(3-chlorophenyl)-4-N-(2,5-difluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 22532572
6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22531660
4-N-(2,3-dimethylphenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 23495274

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine (CID 22532492) is 4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine is O=[N+]([O-])c1cccc(Nc2ncnc(Nc3cccc(Cl)c3)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
The InChIKey is HSIVPASGRAQGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN6O4/c17-10-3-1-4-11(7-10)20-15-14(23(26)27)16(19-9-18-15)21-12-5-2-6-13(8-12)22(24)25/h1-9H,(H2,18,19,20,21).
What are the key properties of 4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine?
4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine has a molecular weight of 386.76 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22532492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).