6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine

C12H11ClN4O2 — CID 62101698

IUPAC6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1cccc(N(C)c2ncnc(Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O2/c1-8-4-3-5-9(6-8)16(2)12-10(17(18)19)11(13)14-7-15-12/h3-7H,1-2H3
InChIKeyZUEXIPCSQUMRAB-UHFFFAOYSA-N
MW278.70 g/mol
LogP3.11
Rot. Bonds3

About 6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine

6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine (PubChem CID 62101698) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is 6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
PubChem CID62101698
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine
SMILESCc1cccc(N(C)c2ncnc(Cl)c2[N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN4O2/c1-8-4-3-5-9(6-8)16(2)12-10(17(18)19)11(13)14-7-15-12/h3-7H,1-2H3
InChIKeyZUEXIPCSQUMRAB-UHFFFAOYSA-N
XLogP3.11
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

4-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzamide
CID 121390886
4-chloro-6-(3-methylphenoxy)-5-nitropyrimidine
CID 62102169
6-chloro-N-methyl-N-[(4-methylphenyl)methyl]-5-nitropyrimidin-4-amine
CID 62100855
4-N-(3-fluorophenyl)-4-N,6-N-dimethyl-5-nitropyrimidine-4,6-diamine
CID 80817532
methyl 2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]benzoate
CID 23477417
6-chloro-N-methyl-N-[(5-methylfuran-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 62101850
6-chloro-N-methyl-5-nitro-N-propylpyrimidin-4-amine
CID 62102659
6-N-(2-chloro-3-pyridinyl)-4-N-ethyl-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23477874
6-chloro-N-methyl-5-nitro-N-pentan-3-ylpyrimidin-4-amine
CID 62100691
4-chloro-6-[(3-methylphenyl)methylsulfanyl]-5-nitropyrimidine
CID 55112784
4-N-methyl-6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 22526966
6-(3,4-dimethylphenoxy)-N-methyl-5-nitro-N-phenylpyrimidin-4-amine
CID 22527047

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine (CID 62101698) is 6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine is Cc1cccc(N(C)c2ncnc(Cl)c2[N+](=O)[O-])c1.
What is the InChIKey of 6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is ZUEXIPCSQUMRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c1-8-4-3-5-9(6-8)16(2)12-10(17(18)19)11(13)14-7-15-12/h3-7H,1-2H3.
What are the key properties of 6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine?
6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 278.70 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-methyl-N-(3-methylphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 62101698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).