2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(1-cyanocyclopropyl)acetamide

C14H13ClF4N4O2 — CID 130182562

IUPAC2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(1-cyanocyclopropyl)acetamide
SMILESN#CC1(NC(=O)Cn2c(CCCC(F)(F)F)nc(Cl)c(F)c2=O)CC1
InChIInChI=1S/C14H13ClF4N4O2/c15-11-10(16)12(25)23(6-9(24)22-13(7-20)4-5-13)8(21-11)2-1-3-14(17,18)19/h1-6H2,(H,22,24)
InChIKeyPDCUTMZJDZVFAV-UHFFFAOYSA-N
MW380.73 g/mol
LogP2.09
Rot. Bonds6

About 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(1-cyanocyclopropyl)acetamide

2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(1-cyanocyclopropyl)acetamide (PubChem CID 130182562) has the molecular formula C14H13ClF4N4O2 and a molecular weight of 380.73 g/mol. Its IUPAC name is 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(1-cyanocyclopropyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(1-cyanocyclopropyl)acetamide
PubChem CID130182562
Molecular FormulaC14H13ClF4N4O2
Molecular Weight380.73 g/mol
Exact Mass380.07
IUPAC Name2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(1-cyanocyclopropyl)acetamide
SMILESN#CC1(NC(=O)Cn2c(CCCC(F)(F)F)nc(Cl)c(F)c2=O)CC1
InChIInChI=1S/C14H13ClF4N4O2/c15-11-10(16)12(25)23(6-9(24)22-13(7-20)4-5-13)8(21-11)2-1-3-14(17,18)19/h1-6H2,(H,22,24)
InChIKeyPDCUTMZJDZVFAV-UHFFFAOYSA-N
XLogP2.09
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.73
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(1-cyanocyclopropyl)acetamide?
The IUPAC name of 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(1-cyanocyclopropyl)acetamide (CID 130182562) is 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(1-cyanocyclopropyl)acetamide.
What is the SMILES notation for 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(1-cyanocyclopropyl)acetamide?
The canonical SMILES for 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(1-cyanocyclopropyl)acetamide is N#CC1(NC(=O)Cn2c(CCCC(F)(F)F)nc(Cl)c(F)c2=O)CC1.
What is the InChIKey of 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(1-cyanocyclopropyl)acetamide?
The InChIKey is PDCUTMZJDZVFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF4N4O2/c15-11-10(16)12(25)23(6-9(24)22-13(7-20)4-5-13)8(21-11)2-1-3-14(17,18)19/h1-6H2,(H,22,24).
What are the key properties of 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(1-cyanocyclopropyl)acetamide?
2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(1-cyanocyclopropyl)acetamide has a molecular weight of 380.73 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-fluoro-6-oxo-2-(4,4,4-trifluorobutyl)pyrimidin-1-yl]-N-(1-cyanocyclopropyl)acetamide is sourced from PubChem (CID 130182562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).