4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N,N-dimethylpyrimidin-2-amine

C15H14ClN3S — CID 46889888

IUPAC4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N,N-dimethylpyrimidin-2-amine
SMILESCc1c(-c2ccnc(N(C)C)n2)sc2ccc(Cl)cc12
InChIInChI=1S/C15H14ClN3S/c1-9-11-8-10(16)4-5-13(11)20-14(9)12-6-7-17-15(18-12)19(2)3/h4-8H,1-3H3
InChIKeyNKSPJZCQSNANGB-UHFFFAOYSA-N
MW303.82 g/mol
LogP4.39
Rot. Bonds2

About 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N,N-dimethylpyrimidin-2-amine

4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N,N-dimethylpyrimidin-2-amine (PubChem CID 46889888) has the molecular formula C15H14ClN3S and a molecular weight of 303.82 g/mol. Its IUPAC name is 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N,N-dimethylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N,N-dimethylpyrimidin-2-amine
PubChem CID46889888
Molecular FormulaC15H14ClN3S
Molecular Weight303.82 g/mol
Exact Mass303.06
IUPAC Name4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N,N-dimethylpyrimidin-2-amine
SMILESCc1c(-c2ccnc(N(C)C)n2)sc2ccc(Cl)cc12
InChIInChI=1S/C15H14ClN3S/c1-9-11-8-10(16)4-5-13(11)20-14(9)12-6-7-17-15(18-12)19(2)3/h4-8H,1-3H3
InChIKeyNKSPJZCQSNANGB-UHFFFAOYSA-N
XLogP4.39
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.82
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N,N-dimethylpyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N,N-dimethylpyrimidin-2-amine?
The IUPAC name of 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N,N-dimethylpyrimidin-2-amine (CID 46889888) is 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N,N-dimethylpyrimidin-2-amine.
What is the SMILES notation for 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N,N-dimethylpyrimidin-2-amine?
The canonical SMILES for 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N,N-dimethylpyrimidin-2-amine is Cc1c(-c2ccnc(N(C)C)n2)sc2ccc(Cl)cc12.
What is the InChIKey of 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N,N-dimethylpyrimidin-2-amine?
The InChIKey is NKSPJZCQSNANGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3S/c1-9-11-8-10(16)4-5-13(11)20-14(9)12-6-7-17-15(18-12)19(2)3/h4-8H,1-3H3.
What are the key properties of 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N,N-dimethylpyrimidin-2-amine?
4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N,N-dimethylpyrimidin-2-amine has a molecular weight of 303.82 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-methyl-1-benzothiophen-2-yl)-N,N-dimethylpyrimidin-2-amine is sourced from PubChem (CID 46889888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).