N-(3-chloro-4-fluorophenyl)-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

C16H17ClFN3OS — CID 39982746

IUPACN-(3-chloro-4-fluorophenyl)-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H17ClFN3OS/c1-8(2)14-19-9(3)13(16(21-14)23-4)15(22)20-10-5-6-12(18)11(17)7-10/h5-8H,1-4H3,(H,20,22)
InChIKeyBQJLEHVCGYWMTG-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.68
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

N-(3-chloro-4-fluorophenyl)-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 39982746) has the molecular formula C16H17ClFN3OS and a molecular weight of 353.85 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
PubChem CID39982746
Molecular FormulaC16H17ClFN3OS
Molecular Weight353.85 g/mol
Exact Mass353.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C16H17ClFN3OS/c1-8(2)14-19-9(3)13(16(21-14)23-4)15(22)20-10-5-6-12(18)11(17)7-10/h5-8H,1-4H3,(H,20,22)
InChIKeyBQJLEHVCGYWMTG-UHFFFAOYSA-N
XLogP4.68
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrimidine-5-carboxamide
CID 78847776
4-methyl-6-methylsulfanyl-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]-2-propan-2-ylpyrimidine-5-carboxamide
CID 78885562
N-(3-chloro-4-fluorophenyl)-6-methyl-2-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109319375
N-(3-chloro-4-fluorophenyl)-3,5-dimethylbenzamide
CID 918547
N-(3-chloro-4-fluorophenyl)-4,5-dimethyl-1H-pyrazole-3-carboxamide
CID 110859321
(2R)-N-(3-chloro-4-fluorophenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylpropanamide
CID 41417259
N-(3-chloro-4-fluorophenyl)-2-fluoro-5-methylbenzamide
CID 62510400
N-(3-chloro-4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxamide
CID 110766208
N-(3-chloro-4-fluorophenyl)-2-propan-2-ylsulfanylbenzamide
CID 9173217
N-(3-chloro-4-fluorophenyl)-6-methyl-2-(2-methylpropylamino)pyrimidine-4-carboxamide
CID 109320915
N-(3-chloro-4-fluorophenyl)-2-[(4-methylphenyl)carbamoylamino]-1,3-thiazole-4-carboxamide
CID 16948370
N-(3-chloro-4-fluorophenyl)-3-methyl-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 50743657

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (CID 39982746) is N-(3-chloro-4-fluorophenyl)-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is CSc1nc(C(C)C)nc(C)c1C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is BQJLEHVCGYWMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3OS/c1-8(2)14-19-9(3)13(16(21-14)23-4)15(22)20-10-5-6-12(18)11(17)7-10/h5-8H,1-4H3,(H,20,22).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
N-(3-chloro-4-fluorophenyl)-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 353.85 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 39982746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).