N-(2,2-difluorobutyl)pyrimidine-4-carboxamide

C9H11F2N3O — CID 90125008

IUPACN-(2,2-difluorobutyl)pyrimidine-4-carboxamide
SMILESCCC(F)(F)CNC(=O)c1ccncn1
InChIInChI=1S/C9H11F2N3O/c1-2-9(10,11)5-13-8(15)7-3-4-12-6-14-7/h3-4,6H,2,5H2,1H3,(H,13,15)
InChIKeyAMLKPTNPVHQHEO-UHFFFAOYSA-N
MW215.20 g/mol
LogP1.25
Rot. Bonds4

About N-(2,2-difluorobutyl)pyrimidine-4-carboxamide

N-(2,2-difluorobutyl)pyrimidine-4-carboxamide (PubChem CID 90125008) has the molecular formula C9H11F2N3O and a molecular weight of 215.20 g/mol. Its IUPAC name is N-(2,2-difluorobutyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluorobutyl)pyrimidine-4-carboxamide
PubChem CID90125008
Molecular FormulaC9H11F2N3O
Molecular Weight215.20 g/mol
Exact Mass215.09
IUPAC NameN-(2,2-difluorobutyl)pyrimidine-4-carboxamide
SMILESCCC(F)(F)CNC(=O)c1ccncn1
InChIInChI=1S/C9H11F2N3O/c1-2-9(10,11)5-13-8(15)7-3-4-12-6-14-7/h3-4,6H,2,5H2,1H3,(H,13,15)
InChIKeyAMLKPTNPVHQHEO-UHFFFAOYSA-N
XLogP1.25
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluorobutyl)pyrimidine-4-carboxamide?
The IUPAC name of N-(2,2-difluorobutyl)pyrimidine-4-carboxamide (CID 90125008) is N-(2,2-difluorobutyl)pyrimidine-4-carboxamide.
What is the SMILES notation for N-(2,2-difluorobutyl)pyrimidine-4-carboxamide?
The canonical SMILES for N-(2,2-difluorobutyl)pyrimidine-4-carboxamide is CCC(F)(F)CNC(=O)c1ccncn1.
What is the InChIKey of N-(2,2-difluorobutyl)pyrimidine-4-carboxamide?
The InChIKey is AMLKPTNPVHQHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2N3O/c1-2-9(10,11)5-13-8(15)7-3-4-12-6-14-7/h3-4,6H,2,5H2,1H3,(H,13,15).
What are the key properties of N-(2,2-difluorobutyl)pyrimidine-4-carboxamide?
N-(2,2-difluorobutyl)pyrimidine-4-carboxamide has a molecular weight of 215.20 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluorobutyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 90125008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).