5-chloro-N-[4-[(S)-methylsulfinyl]phenyl]-2-propan-2-ylpyrimidine-4-carboxamide

C15H16ClN3O2S — CID 96565908

IUPAC5-chloro-N-[4-[(S)-methylsulfinyl]phenyl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCC(C)c1ncc(Cl)c(C(=O)Nc2ccc([S@](C)=O)cc2)n1
InChIInChI=1S/C15H16ClN3O2S/c1-9(2)14-17-8-12(16)13(19-14)15(20)18-10-4-6-11(7-5-10)22(3)21/h4-9H,1-3H3,(H,18,20)/t22-/m0/s1
InChIKeyBJGPMNHRDJBSDQ-QFIPXVFZSA-N
MW337.83 g/mol
LogP3.24
Rot. Bonds4

About 5-chloro-N-[4-[(S)-methylsulfinyl]phenyl]-2-propan-2-ylpyrimidine-4-carboxamide

5-chloro-N-[4-[(S)-methylsulfinyl]phenyl]-2-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 96565908) has the molecular formula C15H16ClN3O2S and a molecular weight of 337.83 g/mol. Its IUPAC name is 5-chloro-N-[4-[(S)-methylsulfinyl]phenyl]-2-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-[(S)-methylsulfinyl]phenyl]-2-propan-2-ylpyrimidine-4-carboxamide
PubChem CID96565908
Molecular FormulaC15H16ClN3O2S
Molecular Weight337.83 g/mol
Exact Mass337.07
IUPAC Name5-chloro-N-[4-[(S)-methylsulfinyl]phenyl]-2-propan-2-ylpyrimidine-4-carboxamide
SMILESCC(C)c1ncc(Cl)c(C(=O)Nc2ccc([S@](C)=O)cc2)n1
InChIInChI=1S/C15H16ClN3O2S/c1-9(2)14-17-8-12(16)13(19-14)15(20)18-10-4-6-11(7-5-10)22(3)21/h4-9H,1-3H3,(H,18,20)/t22-/m0/s1
InChIKeyBJGPMNHRDJBSDQ-QFIPXVFZSA-N
XLogP3.24
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-carbamoylphenyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide
CID 136579417
2-[4-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]-2-fluorophenyl]acetic acid
CID 122109954
5-chloro-2-propan-2-yl-N-(1H-pyrazol-5-yl)pyrimidine-4-carboxamide
CID 47466541
5-chloro-N-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 71918090
5-chloro-N-(5-methyl-1,3-thiazol-2-yl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 47459161
5-chloro-2-propan-2-yl-N-pyrazin-2-ylpyrimidine-4-carboxamide
CID 55032941
N'-acetyl-5-chloro-2-propan-2-ylpyrimidine-4-carbohydrazide
CID 62047155
N-(4-bromo-2-chlorophenyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide
CID 62022282
N-(4-bromo-2-pyridinyl)-5-chloro-2-propan-2-ylpyrimidine-4-carboxamide
CID 102674171
2-[(5-chloro-2-propan-2-ylpyrimidine-4-carbonyl)amino]propanoic acid
CID 55032602
5-chloro-N-(5-methyl-1H-1,2,4-triazol-3-yl)-2-propan-2-ylpyrimidine-4-carboxamide
CID 78928205
5-chloro-N-cyclopropyl-2-propan-2-ylpyrimidine-4-carboxamide
CID 47460243

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[(S)-methylsulfinyl]phenyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[4-[(S)-methylsulfinyl]phenyl]-2-propan-2-ylpyrimidine-4-carboxamide (CID 96565908) is 5-chloro-N-[4-[(S)-methylsulfinyl]phenyl]-2-propan-2-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-[(S)-methylsulfinyl]phenyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[4-[(S)-methylsulfinyl]phenyl]-2-propan-2-ylpyrimidine-4-carboxamide is CC(C)c1ncc(Cl)c(C(=O)Nc2ccc([S@](C)=O)cc2)n1.
What is the InChIKey of 5-chloro-N-[4-[(S)-methylsulfinyl]phenyl]-2-propan-2-ylpyrimidine-4-carboxamide?
The InChIKey is BJGPMNHRDJBSDQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C15H16ClN3O2S/c1-9(2)14-17-8-12(16)13(19-14)15(20)18-10-4-6-11(7-5-10)22(3)21/h4-9H,1-3H3,(H,18,20)/t22-/m0/s1.
What are the key properties of 5-chloro-N-[4-[(S)-methylsulfinyl]phenyl]-2-propan-2-ylpyrimidine-4-carboxamide?
5-chloro-N-[4-[(S)-methylsulfinyl]phenyl]-2-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 337.83 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[(S)-methylsulfinyl]phenyl]-2-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 96565908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).