2,4-dichloro-6-methyl-5-nitropyrimidine;N,4-dimethyl-6-(4-methylimidazol-1-yl)-5-nitro-N-phenylpyrimidin-2-amine

C21H19Cl2N9O4 — CID 159182950

IUPAC2,4-dichloro-6-methyl-5-nitropyrimidine;N,4-dimethyl-6-(4-methylimidazol-1-yl)-5-nitro-N-phenylpyrimidin-2-amine
SMILESCc1cn(-c2nc(N(C)c3ccccc3)nc(C)c2[N+](=O)[O-])cn1.Cc1nc(Cl)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N6O2.C5H3Cl2N3O2/c1-11-9-21(10-17-11)15-14(22(23)24)12(2)18-16(19-15)20(3)13-7-5-4-6-8-13;1-2-3(10(11)12)4(6)9-5(7)8-2/h4-10H,1-3H3;1H3
InChIKeyKNDABZMLUNZELJ-UHFFFAOYSA-N
MW532.35 g/mol
LogP4.96
Rot. Bonds5

About 2,4-dichloro-6-methyl-5-nitropyrimidine;N,4-dimethyl-6-(4-methylimidazol-1-yl)-5-nitro-N-phenylpyrimidin-2-amine

2,4-dichloro-6-methyl-5-nitropyrimidine;N,4-dimethyl-6-(4-methylimidazol-1-yl)-5-nitro-N-phenylpyrimidin-2-amine (PubChem CID 159182950) has the molecular formula C21H19Cl2N9O4 and a molecular weight of 532.35 g/mol. Its IUPAC name is 2,4-dichloro-6-methyl-5-nitropyrimidine;N,4-dimethyl-6-(4-methylimidazol-1-yl)-5-nitro-N-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name2,4-dichloro-6-methyl-5-nitropyrimidine;N,4-dimethyl-6-(4-methylimidazol-1-yl)-5-nitro-N-phenylpyrimidin-2-amine
PubChem CID159182950
Molecular FormulaC21H19Cl2N9O4
Molecular Weight532.35 g/mol
Exact Mass531.09
IUPAC Name2,4-dichloro-6-methyl-5-nitropyrimidine;N,4-dimethyl-6-(4-methylimidazol-1-yl)-5-nitro-N-phenylpyrimidin-2-amine
SMILESCc1cn(-c2nc(N(C)c3ccccc3)nc(C)c2[N+](=O)[O-])cn1.Cc1nc(Cl)nc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H16N6O2.C5H3Cl2N3O2/c1-11-9-21(10-17-11)15-14(22(23)24)12(2)18-16(19-15)20(3)13-7-5-4-6-8-13;1-2-3(10(11)12)4(6)9-5(7)8-2/h4-10H,1-3H3;1H3
InChIKeyKNDABZMLUNZELJ-UHFFFAOYSA-N
XLogP4.96
TPSA158.90 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.35
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 2,4-dichloro-6-methyl-5-nitropyrimidine;N,4-dimethyl-6-(4-methylimidazol-1-yl)-5-nitro-N-phenylpyrimidin-2-amine?
The IUPAC name of 2,4-dichloro-6-methyl-5-nitropyrimidine;N,4-dimethyl-6-(4-methylimidazol-1-yl)-5-nitro-N-phenylpyrimidin-2-amine (CID 159182950) is 2,4-dichloro-6-methyl-5-nitropyrimidine;N,4-dimethyl-6-(4-methylimidazol-1-yl)-5-nitro-N-phenylpyrimidin-2-amine.
What is the SMILES notation for 2,4-dichloro-6-methyl-5-nitropyrimidine;N,4-dimethyl-6-(4-methylimidazol-1-yl)-5-nitro-N-phenylpyrimidin-2-amine?
The canonical SMILES for 2,4-dichloro-6-methyl-5-nitropyrimidine;N,4-dimethyl-6-(4-methylimidazol-1-yl)-5-nitro-N-phenylpyrimidin-2-amine is Cc1cn(-c2nc(N(C)c3ccccc3)nc(C)c2[N+](=O)[O-])cn1.Cc1nc(Cl)nc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2,4-dichloro-6-methyl-5-nitropyrimidine;N,4-dimethyl-6-(4-methylimidazol-1-yl)-5-nitro-N-phenylpyrimidin-2-amine?
The InChIKey is KNDABZMLUNZELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2.C5H3Cl2N3O2/c1-11-9-21(10-17-11)15-14(22(23)24)12(2)18-16(19-15)20(3)13-7-5-4-6-8-13;1-2-3(10(11)12)4(6)9-5(7)8-2/h4-10H,1-3H3;1H3.
What are the key properties of 2,4-dichloro-6-methyl-5-nitropyrimidine;N,4-dimethyl-6-(4-methylimidazol-1-yl)-5-nitro-N-phenylpyrimidin-2-amine?
2,4-dichloro-6-methyl-5-nitropyrimidine;N,4-dimethyl-6-(4-methylimidazol-1-yl)-5-nitro-N-phenylpyrimidin-2-amine has a molecular weight of 532.35 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-methyl-5-nitropyrimidine;N,4-dimethyl-6-(4-methylimidazol-1-yl)-5-nitro-N-phenylpyrimidin-2-amine is sourced from PubChem (CID 159182950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).