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

C14H14ClN3O2S — CID 5694

IUPAC2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid
SMILESCc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIInChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeySZRPDCCEHVWOJX-UHFFFAOYSA-N
MW323.81 g/mol
LogP3.67
Rot. Bonds5

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

2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid (PubChem CID 5694) has the molecular formula C14H14ClN3O2S and a molecular weight of 323.81 g/mol. Its IUPAC name is 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid
PubChem CID5694
Molecular FormulaC14H14ClN3O2S
Molecular Weight323.81 g/mol
Exact Mass323.05
IUPAC Name2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid
SMILESCc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
InChIInChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)
InChIKeySZRPDCCEHVWOJX-UHFFFAOYSA-N
XLogP3.67
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.81
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]amino]acetamide
CID 54525988
2-[4-chloro-6-(2,3-dimethyl-N-propan-2-ylanilino)pyrimidin-2-yl]sulfanylacetic acid
CID 155530735
2-(4-anilino-6-methylpyrimidin-2-yl)sulfanylacetic acid
CID 82017684
N-butyl-2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]oxyacetamide
CID 54568461
4-N-(2,3-dimethylphenyl)-2-methyl-6-N-phenylpyrimidine-4,6-diamine
CID 112876874
4-N-(2,3-dimethylphenyl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80761966
6-(2,3-dimethylanilino)-2-methyl-N-propylpyrimidine-4-carboxamide
CID 109360277
2-[4-chloro-6-(4-chloro-2,3-dimethylanilino)pyrimidin-2-yl]sulfanyl-2-methylpentanoic acid
CID 11978802
2-[2-(2,3-dimethylanilino)phenyl]acetic acid
CID 14762938
6-chloro-N-(2-chlorophenyl)-2-methylsulfanylpyrimidin-4-amine
CID 80545283
2-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylacetic acid
CID 864327
6-chloro-N-(3-chloro-2-fluorophenyl)-2-methylsulfanylpyrimidin-4-amine
CID 80544765

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid (CID 5694) is 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid is Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C.
What is the InChIKey of 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid?
The InChIKey is SZRPDCCEHVWOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18).
What are the key properties of 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid?
2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid has a molecular weight of 323.81 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(2,3-dimethylanilino)pyrimidin-2-yl]sulfanylacetic acid is sourced from PubChem (CID 5694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).