2-[4-chloro-6-(4-chloro-2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpentanoic acid

C18H21Cl2N3O2S — CID 11978802

IUPAC2-[4-chloro-6-(4-chloro-2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpentanoic acid
SMILESCCCC(C)(Sc1nc(Cl)cc(Nc2ccc(Cl)c(C)c2C)n1)C(=O)O
InChIInChI=1S/C18H21Cl2N3O2S/c1-5-8-18(4,16(24)25)26-17-22-14(20)9-15(23-17)21-13-7-6-12(19)10(2)11(13)3/h6-7,9H,5,8H2,1-4H3,(H,24,25)(H,21,22,23)
InChIKeyBNLVMJLIURWIAU-UHFFFAOYSA-N
MW414.36 g/mol
LogP5.88
Rot. Bonds7

About 2-[4-chloro-6-(4-chloro-2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpentanoic acid

2-[4-chloro-6-(4-chloro-2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpentanoic acid (PubChem CID 11978802) has the molecular formula C18H21Cl2N3O2S and a molecular weight of 414.36 g/mol. Its IUPAC name is 2-[4-chloro-6-(4-chloro-2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(4-chloro-2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpentanoic acid
PubChem CID11978802
Molecular FormulaC18H21Cl2N3O2S
Molecular Weight414.36 g/mol
Exact Mass413.07
IUPAC Name2-[4-chloro-6-(4-chloro-2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpentanoic acid
SMILESCCCC(C)(Sc1nc(Cl)cc(Nc2ccc(Cl)c(C)c2C)n1)C(=O)O
InChIInChI=1S/C18H21Cl2N3O2S/c1-5-8-18(4,16(24)25)26-17-22-14(20)9-15(23-17)21-13-7-6-12(19)10(2)11(13)3/h6-7,9H,5,8H2,1-4H3,(H,24,25)(H,21,22,23)
InChIKeyBNLVMJLIURWIAU-UHFFFAOYSA-N
XLogP5.88
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.36
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-chloro-6-(4-chloro-2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpentanoic acid 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 2-[4-chloro-6-(4-chloro-2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpentanoic acid?
The IUPAC name of 2-[4-chloro-6-(4-chloro-2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpentanoic acid (CID 11978802) is 2-[4-chloro-6-(4-chloro-2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpentanoic acid.
What is the SMILES notation for 2-[4-chloro-6-(4-chloro-2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpentanoic acid?
The canonical SMILES for 2-[4-chloro-6-(4-chloro-2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpentanoic acid is CCCC(C)(Sc1nc(Cl)cc(Nc2ccc(Cl)c(C)c2C)n1)C(=O)O.
What is the InChIKey of 2-[4-chloro-6-(4-chloro-2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpentanoic acid?
The InChIKey is BNLVMJLIURWIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N3O2S/c1-5-8-18(4,16(24)25)26-17-22-14(20)9-15(23-17)21-13-7-6-12(19)10(2)11(13)3/h6-7,9H,5,8H2,1-4H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-[4-chloro-6-(4-chloro-2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpentanoic acid?
2-[4-chloro-6-(4-chloro-2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpentanoic acid has a molecular weight of 414.36 g/mol, XLogP of 5.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(4-chloro-2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpentanoic acid is sourced from PubChem (CID 11978802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).