2-chloro-N-[4-[5-methyl-2-(3-sulfanylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide

C19H17ClN4OS2 — CID 59491803

IUPAC2-chloro-N-[4-[5-methyl-2-(3-sulfanylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
SMILESCc1cnc(Nc2cccc(S)c2)nc1Sc1ccc(NC(=O)CCl)cc1
InChIInChI=1S/C19H17ClN4OS2/c1-12-11-21-19(23-14-3-2-4-15(26)9-14)24-18(12)27-16-7-5-13(6-8-16)22-17(25)10-20/h2-9,11,26H,10H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyVQMOCIIYXDWXOJ-UHFFFAOYSA-N
MW416.96 g/mol
LogP5.15
Rot. Bonds6

About 2-chloro-N-[4-[5-methyl-2-(3-sulfanylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide

2-chloro-N-[4-[5-methyl-2-(3-sulfanylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide (PubChem CID 59491803) has the molecular formula C19H17ClN4OS2 and a molecular weight of 416.96 g/mol. Its IUPAC name is 2-chloro-N-[4-[5-methyl-2-(3-sulfanylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-[5-methyl-2-(3-sulfanylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
PubChem CID59491803
Molecular FormulaC19H17ClN4OS2
Molecular Weight416.96 g/mol
Exact Mass416.05
IUPAC Name2-chloro-N-[4-[5-methyl-2-(3-sulfanylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
SMILESCc1cnc(Nc2cccc(S)c2)nc1Sc1ccc(NC(=O)CCl)cc1
InChIInChI=1S/C19H17ClN4OS2/c1-12-11-21-19(23-14-3-2-4-15(26)9-14)24-18(12)27-16-7-5-13(6-8-16)22-17(25)10-20/h2-9,11,26H,10H2,1H3,(H,22,25)(H,21,23,24)
InChIKeyVQMOCIIYXDWXOJ-UHFFFAOYSA-N
XLogP5.15
TPSA66.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.96
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(3-methoxyanilino)-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491746
N-methyl-N'-[4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]butanediamide
CID 59491687
N-[4-[2-[4-(methanesulfonamido)anilino]-5-methylpyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491615
2-chloro-N-(4-phenylsulfanylphenyl)acetamide
CID 12734393
3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide
CID 59491439
2-chloro-N-[3-[(2-chloroacetyl)amino]phenyl]acetamide
CID 3742979
2-chloro-N-[4-[4-(dimethylamino)phenyl]sulfanylphenyl]acetamide
CID 139650052
2-chloro-N-(3-iodophenyl)acetamide
CID 2342100
N-[2-hydroxy-4-[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 140634333
N-[4-[(8-methylquinazolin-2-yl)amino]phenyl]acetamide
CID 59615252
2-chloro-N-[3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 11674510
N-[4-[[5-chloro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
CID 164610605

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[5-methyl-2-(3-sulfanylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide?
The IUPAC name of 2-chloro-N-[4-[5-methyl-2-(3-sulfanylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide (CID 59491803) is 2-chloro-N-[4-[5-methyl-2-(3-sulfanylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[4-[5-methyl-2-(3-sulfanylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide?
The canonical SMILES for 2-chloro-N-[4-[5-methyl-2-(3-sulfanylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide is Cc1cnc(Nc2cccc(S)c2)nc1Sc1ccc(NC(=O)CCl)cc1.
What is the InChIKey of 2-chloro-N-[4-[5-methyl-2-(3-sulfanylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide?
The InChIKey is VQMOCIIYXDWXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4OS2/c1-12-11-21-19(23-14-3-2-4-15(26)9-14)24-18(12)27-16-7-5-13(6-8-16)22-17(25)10-20/h2-9,11,26H,10H2,1H3,(H,22,25)(H,21,23,24).
What are the key properties of 2-chloro-N-[4-[5-methyl-2-(3-sulfanylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide?
2-chloro-N-[4-[5-methyl-2-(3-sulfanylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide has a molecular weight of 416.96 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[5-methyl-2-(3-sulfanylanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 59491803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).