4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine

C12H13ClN4 — CID 80761118

IUPAC4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
SMILESCNc1ncc(C)c(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C12H13ClN4/c1-8-7-15-12(14-2)17-11(8)16-10-5-3-4-9(13)6-10/h3-7H,1-2H3,(H2,14,15,16,17)
InChIKeyIFELSPOIWAULJF-UHFFFAOYSA-N
MW248.72 g/mol
LogP3.22
Rot. Bonds3

About 4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine

4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine (PubChem CID 80761118) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is 4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
PubChem CID80761118
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC Name4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
SMILESCNc1ncc(C)c(Nc2cccc(Cl)c2)n1
InChIInChI=1S/C12H13ClN4/c1-8-7-15-12(14-2)17-11(8)16-10-5-3-4-9(13)6-10/h3-7H,1-2H3,(H2,14,15,16,17)
InChIKeyIFELSPOIWAULJF-UHFFFAOYSA-N
XLogP3.22
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80761291
5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 80755325
2-N,5-dimethyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
CID 80728582
4-N-(4-chloro-2-fluorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80800229
4-N-(3-chloro-4-methoxyphenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80762990
4-N,5-dimethyl-2-N-(3-methylphenyl)pyrimidine-2,4-diamine;ethane
CID 91476448
5-bromo-4-N-(3-bromophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761231
3-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 80760907
4-N-(1,3-benzothiazol-6-yl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 107802039
5-N-(3-chlorophenyl)-6-N-methyl-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 4250225
4-N-(2-chloro-5-fluorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 107531896
N-methyl-3-[[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 91531044

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine (CID 80761118) is 4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine is CNc1ncc(C)c(Nc2cccc(Cl)c2)n1.
What is the InChIKey of 4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine?
The InChIKey is IFELSPOIWAULJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4/c1-8-7-15-12(14-2)17-11(8)16-10-5-3-4-9(13)6-10/h3-7H,1-2H3,(H2,14,15,16,17).
What are the key properties of 4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine?
4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine has a molecular weight of 248.72 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chlorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 80761118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).