4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine

C18H16ClN5O2 — CID 23485292

IUPAC4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc(Nc3ccc(C)c(Cl)c3)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H16ClN5O2/c1-11-4-3-5-13(8-11)22-17-16(24(25)26)18(21-10-20-17)23-14-7-6-12(2)15(19)9-14/h3-10H,1-2H3,(H2,20,21,22,23)
InChIKeyWSVQFMADWCDMAQ-UHFFFAOYSA-N
MW369.81 g/mol
LogP5.14
Rot. Bonds5

About 4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine

4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23485292) has the molecular formula C18H16ClN5O2 and a molecular weight of 369.81 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23485292
Molecular FormulaC18H16ClN5O2
Molecular Weight369.81 g/mol
Exact Mass369.10
IUPAC Name4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cccc(Nc2ncnc(Nc3ccc(C)c(Cl)c3)c2[N+](=O)[O-])c1
InChIInChI=1S/C18H16ClN5O2/c1-11-4-3-5-13(8-11)22-17-16(24(25)26)18(21-10-20-17)23-14-7-6-12(2)15(19)9-14/h3-10H,1-2H3,(H2,20,21,22,23)
InChIKeyWSVQFMADWCDMAQ-UHFFFAOYSA-N
XLogP5.14
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.81
LogP ≤ 55.14
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

6-N-(3-chloro-4-methylphenyl)-4-N-(2,3-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485280
6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine
CID 23485264
6-N-(3-chloro-4-methylphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478884
4-N-(3-methylphenyl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482002
6-N-(3-chloro-4-methylphenyl)-5-nitro-4-N-quinolin-5-ylpyrimidine-4,6-diamine
CID 23485353
6-N-(3-chloro-4-methylphenyl)-4-N-(2-methylquinolin-5-yl)-5-nitropyrimidine-4,6-diamine
CID 23485402
N-(3-chloro-4-methylphenyl)-6-(4-methylphenoxy)-5-nitropyrimidin-4-amine
CID 23485349
2-bromo-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485328
4-N-(3-methoxyphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23482454
6-N-(3-bromophenyl)-4-N-(3,5-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23479519
6-N-(3-chloro-4-methylphenyl)-4-N-[2-chloro-5-(trifluoromethyl)phenyl]-5-nitropyrimidine-4,6-diamine
CID 23479598
4-chloro-N'-[6-(3-chloro-4-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23485321

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23485292) is 4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine is Cc1cccc(Nc2ncnc(Nc3ccc(C)c(Cl)c3)c2[N+](=O)[O-])c1.
What is the InChIKey of 4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is WSVQFMADWCDMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2/c1-11-4-3-5-13(8-11)22-17-16(24(25)26)18(21-10-20-17)23-14-7-6-12(2)15(19)9-14/h3-10H,1-2H3,(H2,20,21,22,23).
What are the key properties of 4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 369.81 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23485292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).