3-[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide

C19H18ClFN4O2S — CID 175215578

IUPAC3-[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide
SMILESCc1csc(-c2cc(=O)[nH]c(-c3c(Cl)ccc(CC(C)(C)C(N)=O)c3F)n2)n1
InChIInChI=1S/C19H18ClFN4O2S/c1-9-8-28-17(23-9)12-6-13(26)25-16(24-12)14-11(20)5-4-10(15(14)21)7-19(2,3)18(22)27/h4-6,8H,7H2,1-3H3,(H2,22,27)(H,24,25,26)
InChIKeyCVACCLRUUIYSLV-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.72
Rot. Bonds5

About 3-[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide

3-[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide (PubChem CID 175215578) has the molecular formula C19H18ClFN4O2S and a molecular weight of 420.90 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide
PubChem CID175215578
Molecular FormulaC19H18ClFN4O2S
Molecular Weight420.90 g/mol
Exact Mass420.08
IUPAC Name3-[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide
SMILESCc1csc(-c2cc(=O)[nH]c(-c3c(Cl)ccc(CC(C)(C)C(N)=O)c3F)n2)n1
InChIInChI=1S/C19H18ClFN4O2S/c1-9-8-28-17(23-9)12-6-13(26)25-16(24-12)14-11(20)5-4-10(15(14)21)7-19(2,3)18(22)27/h4-6,8H,7H2,1-3H3,(H2,22,27)(H,24,25,26)
InChIKeyCVACCLRUUIYSLV-UHFFFAOYSA-N
XLogP3.72
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide (CID 175215578) is 3-[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide is Cc1csc(-c2cc(=O)[nH]c(-c3c(Cl)ccc(CC(C)(C)C(N)=O)c3F)n2)n1.
What is the InChIKey of 3-[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is CVACCLRUUIYSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O2S/c1-9-8-28-17(23-9)12-6-13(26)25-16(24-12)14-11(20)5-4-10(15(14)21)7-19(2,3)18(22)27/h4-6,8H,7H2,1-3H3,(H2,22,27)(H,24,25,26).
What are the key properties of 3-[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide?
3-[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 420.90 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 175215578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).