5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide

C20H18ClN3OS — CID 38036998

IUPAC5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C20H18ClN3OS/c1-13(23-19(25)18-17(21)12-22-20(24-18)26-2)14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyHCAGKICIAMBAOM-ZDUSSCGKSA-N
MW383.90 g/mol
LogP5.01
Rot. Bonds5

About 5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide

5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide (PubChem CID 38036998) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is 5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide
PubChem CID38036998
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC Name5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide
SMILESCSc1ncc(Cl)c(C(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C20H18ClN3OS/c1-13(23-19(25)18-17(21)12-22-20(24-18)26-2)14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,23,25)/t13-/m0/s1
InChIKeyHCAGKICIAMBAOM-ZDUSSCGKSA-N
XLogP5.01
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.90
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide (CID 38036998) is 5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide is CSc1ncc(Cl)c(C(=O)N[C@@H](C)c2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide?
The InChIKey is HCAGKICIAMBAOM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-13(23-19(25)18-17(21)12-22-20(24-18)26-2)14-8-10-16(11-9-14)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,23,25)/t13-/m0/s1.
What are the key properties of 5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide?
5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide has a molecular weight of 383.90 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methylsulfanyl-N-[(1S)-1-(4-phenylphenyl)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 38036998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).