4-N-(4-methoxyphenyl)-2-N,6-dimethyl-5-nitropyrimidine-2,4-diamine

C13H15N5O3 — CID 2840974

IUPAC4-N-(4-methoxyphenyl)-2-N,6-dimethyl-5-nitropyrimidine-2,4-diamine
SMILESCNc1nc(C)c([N+](=O)[O-])c(Nc2ccc(OC)cc2)n1
InChIInChI=1S/C13H15N5O3/c1-8-11(18(19)20)12(17-13(14-2)15-8)16-9-4-6-10(21-3)7-5-9/h4-7H,1-3H3,(H2,14,15,16,17)
InChIKeyZISKTVUQMCJSJH-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.49
Rot. Bonds5

About 4-N-(4-methoxyphenyl)-2-N,6-dimethyl-5-nitropyrimidine-2,4-diamine

4-N-(4-methoxyphenyl)-2-N,6-dimethyl-5-nitropyrimidine-2,4-diamine (PubChem CID 2840974) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is 4-N-(4-methoxyphenyl)-2-N,6-dimethyl-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-methoxyphenyl)-2-N,6-dimethyl-5-nitropyrimidine-2,4-diamine
PubChem CID2840974
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name4-N-(4-methoxyphenyl)-2-N,6-dimethyl-5-nitropyrimidine-2,4-diamine
SMILESCNc1nc(C)c([N+](=O)[O-])c(Nc2ccc(OC)cc2)n1
InChIInChI=1S/C13H15N5O3/c1-8-11(18(19)20)12(17-13(14-2)15-8)16-9-4-6-10(21-3)7-5-9/h4-7H,1-3H3,(H2,14,15,16,17)
InChIKeyZISKTVUQMCJSJH-UHFFFAOYSA-N
XLogP2.49
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.49
H-Bond Donors ≤ 52
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-(4-methoxyphenyl)-2-N,6-dimethyl-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-methoxyphenyl)-2-N,6-dimethyl-5-nitropyrimidine-2,4-diamine (CID 2840974) is 4-N-(4-methoxyphenyl)-2-N,6-dimethyl-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-methoxyphenyl)-2-N,6-dimethyl-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-methoxyphenyl)-2-N,6-dimethyl-5-nitropyrimidine-2,4-diamine is CNc1nc(C)c([N+](=O)[O-])c(Nc2ccc(OC)cc2)n1.
What is the InChIKey of 4-N-(4-methoxyphenyl)-2-N,6-dimethyl-5-nitropyrimidine-2,4-diamine?
The InChIKey is ZISKTVUQMCJSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3/c1-8-11(18(19)20)12(17-13(14-2)15-8)16-9-4-6-10(21-3)7-5-9/h4-7H,1-3H3,(H2,14,15,16,17).
What are the key properties of 4-N-(4-methoxyphenyl)-2-N,6-dimethyl-5-nitropyrimidine-2,4-diamine?
4-N-(4-methoxyphenyl)-2-N,6-dimethyl-5-nitropyrimidine-2,4-diamine has a molecular weight of 289.30 g/mol, XLogP of 2.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-methoxyphenyl)-2-N,6-dimethyl-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 2840974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).