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

C19H18ClFN4O2S — CID 137301906

IUPACN-[[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCc1csc(-c2cc(=O)[nH]c(-c3c(Cl)ccc(CNC(=O)C(C)C)c3F)n2)n1
InChIInChI=1S/C19H18ClFN4O2S/c1-9(2)18(27)22-7-11-4-5-12(20)15(16(11)21)17-24-13(6-14(26)25-17)19-23-10(3)8-28-19/h4-6,8-9H,7H2,1-3H3,(H,22,27)(H,24,25,26)
InChIKeyASOZVJVQOJSIJE-UHFFFAOYSA-N
MW420.90 g/mol
LogP3.93
Rot. Bonds5

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

N-[[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 137301906) has the molecular formula C19H18ClFN4O2S and a molecular weight of 420.90 g/mol. Its IUPAC name is N-[[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID137301906
Molecular FormulaC19H18ClFN4O2S
Molecular Weight420.90 g/mol
Exact Mass420.08
IUPAC NameN-[[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCc1csc(-c2cc(=O)[nH]c(-c3c(Cl)ccc(CNC(=O)C(C)C)c3F)n2)n1
InChIInChI=1S/C19H18ClFN4O2S/c1-9(2)18(27)22-7-11-4-5-12(20)15(16(11)21)17-24-13(6-14(26)25-17)19-23-10(3)8-28-19/h4-6,8-9H,7H2,1-3H3,(H,22,27)(H,24,25,26)
InChIKeyASOZVJVQOJSIJE-UHFFFAOYSA-N
XLogP3.93
TPSA87.74 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 ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (CID 137301906) is N-[[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is Cc1csc(-c2cc(=O)[nH]c(-c3c(Cl)ccc(CNC(=O)C(C)C)c3F)n2)n1.
What is the InChIKey of N-[[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is ASOZVJVQOJSIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN4O2S/c1-9(2)18(27)22-7-11-4-5-12(20)15(16(11)21)17-24-13(6-14(26)25-17)19-23-10(3)8-28-19/h4-6,8-9H,7H2,1-3H3,(H,22,27)(H,24,25,26).
What are the key properties of N-[[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 420.90 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-fluoro-3-[4-(4-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 137301906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).