2-N-(3-chloro-4-methylphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine

C12H13ClN6O2 — CID 4089250

IUPAC2-N-(3-chloro-4-methylphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine
SMILESCNc1nc(Nc2ccc(C)c(Cl)c2)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN6O2/c1-6-3-4-7(5-8(6)13)16-12-17-10(14)9(19(20)21)11(15-2)18-12/h3-5H,1-2H3,(H4,14,15,16,17,18)
InChIKeyXQQZFOLGPKGQRT-UHFFFAOYSA-N
MW308.73 g/mol
LogP2.71
Rot. Bonds4

About 2-N-(3-chloro-4-methylphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine

2-N-(3-chloro-4-methylphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine (PubChem CID 4089250) has the molecular formula C12H13ClN6O2 and a molecular weight of 308.73 g/mol. Its IUPAC name is 2-N-(3-chloro-4-methylphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(3-chloro-4-methylphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine
PubChem CID4089250
Molecular FormulaC12H13ClN6O2
Molecular Weight308.73 g/mol
Exact Mass308.08
IUPAC Name2-N-(3-chloro-4-methylphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine
SMILESCNc1nc(Nc2ccc(C)c(Cl)c2)nc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H13ClN6O2/c1-6-3-4-7(5-8(6)13)16-12-17-10(14)9(19(20)21)11(15-2)18-12/h3-5H,1-2H3,(H4,14,15,16,17,18)
InChIKeyXQQZFOLGPKGQRT-UHFFFAOYSA-N
XLogP2.71
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-N-(3-chloro-4-methylphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(3-chloro-4-methylphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine (CID 4089250) is 2-N-(3-chloro-4-methylphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(3-chloro-4-methylphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(3-chloro-4-methylphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine is CNc1nc(Nc2ccc(C)c(Cl)c2)nc(N)c1[N+](=O)[O-].
What is the InChIKey of 2-N-(3-chloro-4-methylphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is XQQZFOLGPKGQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN6O2/c1-6-3-4-7(5-8(6)13)16-12-17-10(14)9(19(20)21)11(15-2)18-12/h3-5H,1-2H3,(H4,14,15,16,17,18).
What are the key properties of 2-N-(3-chloro-4-methylphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine?
2-N-(3-chloro-4-methylphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 308.73 g/mol, XLogP of 2.71, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-chloro-4-methylphenyl)-4-N-methyl-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 4089250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).