ethyl 4-(3-chlorophenyl)sulfanyl-2-phenylpyrimidine-5-carboxylate

C19H15ClN2O2S — CID 1474601

IUPACethyl 4-(3-chlorophenyl)sulfanyl-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1Sc1cccc(Cl)c1
InChIInChI=1S/C19H15ClN2O2S/c1-2-24-19(23)16-12-21-17(13-7-4-3-5-8-13)22-18(16)25-15-10-6-9-14(20)11-15/h3-12H,2H2,1H3
InChIKeyYGCXQMDUJNCZNN-UHFFFAOYSA-N
MW370.86 g/mol
LogP5.12
Rot. Bonds5

About ethyl 4-(3-chlorophenyl)sulfanyl-2-phenylpyrimidine-5-carboxylate

ethyl 4-(3-chlorophenyl)sulfanyl-2-phenylpyrimidine-5-carboxylate (PubChem CID 1474601) has the molecular formula C19H15ClN2O2S and a molecular weight of 370.86 g/mol. Its IUPAC name is ethyl 4-(3-chlorophenyl)sulfanyl-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-chlorophenyl)sulfanyl-2-phenylpyrimidine-5-carboxylate
PubChem CID1474601
Molecular FormulaC19H15ClN2O2S
Molecular Weight370.86 g/mol
Exact Mass370.05
IUPAC Nameethyl 4-(3-chlorophenyl)sulfanyl-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1Sc1cccc(Cl)c1
InChIInChI=1S/C19H15ClN2O2S/c1-2-24-19(23)16-12-21-17(13-7-4-3-5-8-13)22-18(16)25-15-10-6-9-14(20)11-15/h3-12H,2H2,1H3
InChIKeyYGCXQMDUJNCZNN-UHFFFAOYSA-N
XLogP5.12
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.86
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 4-(2,5-dihydropyrrol-1-yl)-2-phenylpyrimidine-5-carboxylate
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ethyl 6-(3-chlorophenyl)-2-methylpyridine-3-carboxylate
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ethyl 2-(3,5-dichlorophenyl)-4-ethylpyrimidine-5-carboxylate
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ethyl 6-(3-chlorophenyl)-2-ethyl-5-methylpyridine-3-carboxylate
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ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
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ethyl 4-(2-aminoanilino)-2-phenylpyrimidine-5-carboxylate
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CID 70560867

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-chlorophenyl)sulfanyl-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(3-chlorophenyl)sulfanyl-2-phenylpyrimidine-5-carboxylate (CID 1474601) is ethyl 4-(3-chlorophenyl)sulfanyl-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-chlorophenyl)sulfanyl-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-chlorophenyl)sulfanyl-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1Sc1cccc(Cl)c1.
What is the InChIKey of ethyl 4-(3-chlorophenyl)sulfanyl-2-phenylpyrimidine-5-carboxylate?
The InChIKey is YGCXQMDUJNCZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O2S/c1-2-24-19(23)16-12-21-17(13-7-4-3-5-8-13)22-18(16)25-15-10-6-9-14(20)11-15/h3-12H,2H2,1H3.
What are the key properties of ethyl 4-(3-chlorophenyl)sulfanyl-2-phenylpyrimidine-5-carboxylate?
ethyl 4-(3-chlorophenyl)sulfanyl-2-phenylpyrimidine-5-carboxylate has a molecular weight of 370.86 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-chlorophenyl)sulfanyl-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 1474601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).