2-[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid

C22H15Cl2N3O2S — CID 46885552

IUPAC2-[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
SMILESO=C(O)C(Sc1nc(Cl)cc(Nc2cccc(Cl)c2)n1)c1cccc2ccccc12
InChIInChI=1S/C22H15Cl2N3O2S/c23-14-7-4-8-15(11-14)25-19-12-18(24)26-22(27-19)30-20(21(28)29)17-10-3-6-13-5-1-2-9-16(13)17/h1-12,20H,(H,28,29)(H,25,26,27)
InChIKeyHVMQERGLUKDWRN-UHFFFAOYSA-N
MW456.35 g/mol
LogP6.60
Rot. Bonds6

About 2-[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid

2-[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid (PubChem CID 46885552) has the molecular formula C22H15Cl2N3O2S and a molecular weight of 456.35 g/mol. Its IUPAC name is 2-[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
PubChem CID46885552
Molecular FormulaC22H15Cl2N3O2S
Molecular Weight456.35 g/mol
Exact Mass455.03
IUPAC Name2-[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid
SMILESO=C(O)C(Sc1nc(Cl)cc(Nc2cccc(Cl)c2)n1)c1cccc2ccccc12
InChIInChI=1S/C22H15Cl2N3O2S/c23-14-7-4-8-15(11-14)25-19-12-18(24)26-22(27-19)30-20(21(28)29)17-10-3-6-13-5-1-2-9-16(13)17/h1-12,20H,(H,28,29)(H,25,26,27)
InChIKeyHVMQERGLUKDWRN-UHFFFAOYSA-N
XLogP6.60
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.35
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)octanoic acid
CID 24816385
2-(4-Chloro-6-(2,3-dimethylphenylamino)pyrimidin-2-ylthio)hexanoic acid
CID 24816384
2-[4-Chloro-6-(4-phenylanilino)pyrimidin-2-yl]sulfanyloctanoic acid
CID 25179909
Ethyl 2-({4-chloro-6-[(2,3-dimethylphenyl)amino]pyrimidin-2-yl}sulfanyl)-2-phenylacetate
CID 24971273
2-(4-Chloro-6-(3,4-dimethylphenylamino)pyrimidin-2-ylthio)-2-(naphthalen-1-yl)acetic acid
CID 46866190
2-(4-Chloro-6-(naphthalen-2-ylamino)pyrimidin-2-ylthio)-2-(naphthalen-1-yl)acetic acid
CID 46885478
2-(4-Chloro-6-(4-isopropylphenylamino)pyrimidin-2-ylthio)-2-(naphthalen-1-yl)acetic acid
CID 46885522
2-(4-Chloro-6-(4-chlorophenylamino)pyrimidin-2-ylthio)-2-(naphthalen-1-yl)acetic acid
CID 46885553
2-(4-chloro-6-(2,3-dihydro-1H-inden-5-ylamino)pyrimidin-2-ylthio)-2-(naphthalen-1-yl)acetic acid
CID 46885591
2-(4-(Biphenyl-4-ylamino)-6-chloropyrimidin-2-ylthio)-2-(naphthalen-1-yl)acetic acid
CID 51346789
2-(4-Chloro-6-(3,5-di-tert-butylphenylamino)pyrimidin-2-ylthio)-2-(naphthalen-1-yl)acetic acid
CID 51346790
2-(4-(Biphenyl-4-ylmethylamino)-6-chloropyrimidin-2-ylthio)-2-(naphthalen-1-yl)acetic acid
CID 53317142

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The IUPAC name of 2-[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid (CID 46885552) is 2-[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid.
What is the SMILES notation for 2-[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The canonical SMILES for 2-[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid is O=C(O)C(Sc1nc(Cl)cc(Nc2cccc(Cl)c2)n1)c1cccc2ccccc12.
What is the InChIKey of 2-[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
The InChIKey is HVMQERGLUKDWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O2S/c23-14-7-4-8-15(11-14)25-19-12-18(24)26-22(27-19)30-20(21(28)29)17-10-3-6-13-5-1-2-9-16(13)17/h1-12,20H,(H,28,29)(H,25,26,27).
What are the key properties of 2-[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid?
2-[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid has a molecular weight of 456.35 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(3-chloroanilino)pyrimidin-2-yl]sulfanyl-2-naphthalen-1-ylacetic acid is sourced from PubChem (CID 46885552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).