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

C21H18ClFN4O2S — CID 175369789

IUPAC3-[4-chloro-2-fluoro-3-[6-oxo-4-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide
SMILESCC#Cc1csc(-c2cc(=O)[nH]c(-c3c(Cl)ccc(CC(C)(C)C(N)=O)c3F)n2)n1
InChIInChI=1S/C21H18ClFN4O2S/c1-4-5-12-10-30-19(25-12)14-8-15(28)27-18(26-14)16-13(22)7-6-11(17(16)23)9-21(2,3)20(24)29/h6-8,10H,9H2,1-3H3,(H2,24,29)(H,26,27,28)
InChIKeyZLQDFOXHFGUZEB-UHFFFAOYSA-N
MW444.92 g/mol
LogP3.78
Rot. Bonds5

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

3-[4-chloro-2-fluoro-3-[6-oxo-4-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide (PubChem CID 175369789) has the molecular formula C21H18ClFN4O2S and a molecular weight of 444.92 g/mol. Its IUPAC name is 3-[4-chloro-2-fluoro-3-[6-oxo-4-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-chloro-2-fluoro-3-[6-oxo-4-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide
PubChem CID175369789
Molecular FormulaC21H18ClFN4O2S
Molecular Weight444.92 g/mol
Exact Mass444.08
IUPAC Name3-[4-chloro-2-fluoro-3-[6-oxo-4-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide
SMILESCC#Cc1csc(-c2cc(=O)[nH]c(-c3c(Cl)ccc(CC(C)(C)C(N)=O)c3F)n2)n1
InChIInChI=1S/C21H18ClFN4O2S/c1-4-5-12-10-30-19(25-12)14-8-15(28)27-18(26-14)16-13(22)7-6-11(17(16)23)9-21(2,3)20(24)29/h6-8,10H,9H2,1-3H3,(H2,24,29)(H,26,27,28)
InChIKeyZLQDFOXHFGUZEB-UHFFFAOYSA-N
XLogP3.78
TPSA101.73 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 ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-fluoro-3-[6-oxo-4-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[4-chloro-2-fluoro-3-[6-oxo-4-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide (CID 175369789) is 3-[4-chloro-2-fluoro-3-[6-oxo-4-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[4-chloro-2-fluoro-3-[6-oxo-4-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[4-chloro-2-fluoro-3-[6-oxo-4-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide is CC#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-[6-oxo-4-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide?
The InChIKey is ZLQDFOXHFGUZEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O2S/c1-4-5-12-10-30-19(25-12)14-8-15(28)27-18(26-14)16-13(22)7-6-11(17(16)23)9-21(2,3)20(24)29/h6-8,10H,9H2,1-3H3,(H2,24,29)(H,26,27,28).
What are the key properties of 3-[4-chloro-2-fluoro-3-[6-oxo-4-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide?
3-[4-chloro-2-fluoro-3-[6-oxo-4-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide has a molecular weight of 444.92 g/mol, XLogP of 3.78, 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-[6-oxo-4-(4-prop-1-ynyl-1,3-thiazol-2-yl)-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 175369789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).