N-[[4-chloro-2-fluoro-3-[6-oxo-4-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

C21H18ClFN4O2S — CID 137223852

IUPACN-[[4-chloro-2-fluoro-3-[6-oxo-4-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC#Cc1ncc(-c2cc(=O)[nH]c(-c3c(Cl)ccc(CNC(=O)C(C)C)c3F)n2)s1
InChIInChI=1S/C21H18ClFN4O2S/c1-4-5-17-24-10-15(30-17)14-8-16(28)27-20(26-14)18-13(22)7-6-12(19(18)23)9-25-21(29)11(2)3/h6-8,10-11H,9H2,1-3H3,(H,25,29)(H,26,27,28)
InChIKeyLFOILIYVCVTOIX-UHFFFAOYSA-N
MW444.92 g/mol
LogP4.00
Rot. Bonds5

About N-[[4-chloro-2-fluoro-3-[6-oxo-4-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-2-fluoro-3-[6-oxo-4-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 137223852) has the molecular formula C21H18ClFN4O2S and a molecular weight of 444.92 g/mol. Its IUPAC name is N-[[4-chloro-2-fluoro-3-[6-oxo-4-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-2-fluoro-3-[6-oxo-4-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID137223852
Molecular FormulaC21H18ClFN4O2S
Molecular Weight444.92 g/mol
Exact Mass444.08
IUPAC NameN-[[4-chloro-2-fluoro-3-[6-oxo-4-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC#Cc1ncc(-c2cc(=O)[nH]c(-c3c(Cl)ccc(CNC(=O)C(C)C)c3F)n2)s1
InChIInChI=1S/C21H18ClFN4O2S/c1-4-5-17-24-10-15(30-17)14-8-16(28)27-20(26-14)18-13(22)7-6-12(19(18)23)9-25-21(29)11(2)3/h6-8,10-11H,9H2,1-3H3,(H,25,29)(H,26,27,28)
InChIKeyLFOILIYVCVTOIX-UHFFFAOYSA-N
XLogP4.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[[4-chloro-2-fluoro-3-[6-oxo-4-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-fluoro-3-[6-oxo-4-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-2-fluoro-3-[6-oxo-4-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (CID 137223852) is N-[[4-chloro-2-fluoro-3-[6-oxo-4-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-2-fluoro-3-[6-oxo-4-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-2-fluoro-3-[6-oxo-4-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is CC#Cc1ncc(-c2cc(=O)[nH]c(-c3c(Cl)ccc(CNC(=O)C(C)C)c3F)n2)s1.
What is the InChIKey of N-[[4-chloro-2-fluoro-3-[6-oxo-4-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is LFOILIYVCVTOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2S/c1-4-5-17-24-10-15(30-17)14-8-16(28)27-20(26-14)18-13(22)7-6-12(19(18)23)9-25-21(29)11(2)3/h6-8,10-11H,9H2,1-3H3,(H,25,29)(H,26,27,28).
What are the key properties of N-[[4-chloro-2-fluoro-3-[6-oxo-4-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-2-fluoro-3-[6-oxo-4-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 444.92 g/mol, XLogP of 4.00, 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-[6-oxo-4-(2-prop-1-ynyl-1,3-thiazol-5-yl)-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 137223852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).