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

C11H11ClN6O2 — CID 3392161

IUPAC4-N-(3-chlorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine
SMILESCNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C11H11ClN6O2/c1-14-11-16-9(13)8(18(19)20)10(17-11)15-7-4-2-3-6(12)5-7/h2-5H,1H3,(H4,13,14,15,16,17)
InChIKeyNOGLUAGKODIFPO-UHFFFAOYSA-N
MW294.70 g/mol
LogP2.41
Rot. Bonds4

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

4-N-(3-chlorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3392161) has the molecular formula C11H11ClN6O2 and a molecular weight of 294.70 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine
PubChem CID3392161
Molecular FormulaC11H11ClN6O2
Molecular Weight294.70 g/mol
Exact Mass294.06
IUPAC Name4-N-(3-chlorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine
SMILESCNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C11H11ClN6O2/c1-14-11-16-9(13)8(18(19)20)10(17-11)15-7-4-2-3-6(12)5-7/h2-5H,1H3,(H4,13,14,15,16,17)
InChIKeyNOGLUAGKODIFPO-UHFFFAOYSA-N
XLogP2.41
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.70
LogP ≤ 52.41
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 4-N-(3-chlorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(3-chlorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine (CID 3392161) is 4-N-(3-chlorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine is CNc1nc(N)c([N+](=O)[O-])c(Nc2cccc(Cl)c2)n1.
What is the InChIKey of 4-N-(3-chlorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is NOGLUAGKODIFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN6O2/c1-14-11-16-9(13)8(18(19)20)10(17-11)15-7-4-2-3-6(12)5-7/h2-5H,1H3,(H4,13,14,15,16,17).
What are the key properties of 4-N-(3-chlorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine?
4-N-(3-chlorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 294.70 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-2-N-methyl-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3392161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).