1-[4-(1,1-difluoroethyl)pyrimidin-5-yl]cyclopropane-1-carboxamide;ethane

C12H17F2N3O — CID 171833199

IUPAC1-[4-(1,1-difluoroethyl)pyrimidin-5-yl]cyclopropane-1-carboxamide;ethane
SMILESCC.CC(F)(F)c1ncncc1C1(C(N)=O)CC1
InChIInChI=1S/C10H11F2N3O.C2H6/c1-9(11,12)7-6(4-14-5-15-7)10(2-3-10)8(13)16;1-2/h4-5H,2-3H2,1H3,(H2,13,16);1-2H3
InChIKeyLXLGFDTYWFWTQZ-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.13
Rot. Bonds3

About 1-[4-(1,1-difluoroethyl)pyrimidin-5-yl]cyclopropane-1-carboxamide;ethane

1-[4-(1,1-difluoroethyl)pyrimidin-5-yl]cyclopropane-1-carboxamide;ethane (PubChem CID 171833199) has the molecular formula C12H17F2N3O and a molecular weight of 257.28 g/mol. Its IUPAC name is 1-[4-(1,1-difluoroethyl)pyrimidin-5-yl]cyclopropane-1-carboxamide;ethane.

Molecular Properties

Compound Name1-[4-(1,1-difluoroethyl)pyrimidin-5-yl]cyclopropane-1-carboxamide;ethane
PubChem CID171833199
Molecular FormulaC12H17F2N3O
Molecular Weight257.28 g/mol
Exact Mass257.13
IUPAC Name1-[4-(1,1-difluoroethyl)pyrimidin-5-yl]cyclopropane-1-carboxamide;ethane
SMILESCC.CC(F)(F)c1ncncc1C1(C(N)=O)CC1
InChIInChI=1S/C10H11F2N3O.C2H6/c1-9(11,12)7-6(4-14-5-15-7)10(2-3-10)8(13)16;1-2/h4-5H,2-3H2,1H3,(H2,13,16);1-2H3
InChIKeyLXLGFDTYWFWTQZ-UHFFFAOYSA-N
XLogP2.13
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-Chloro-4-(trifluoromethyl)pyrimidin-5-yl]butan-2-one
CID 89814913
1-[2-Chloro-4-(trifluoromethyl)pyrimidin-5-yl]propan-2-one
CID 89815525
5-(2-Methylbutan-2-yl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 134590784
(1S)-2-[3-[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]propyl]cyclopentane-1-carboxamide
CID 143387696
6-Pyrimidin-4-yl-6-(trifluoromethyl)cyclohexa-2,4-diene-1-carboxamide
CID 146306729
2-(2-Chloro-5-fluoropyrimidin-4-yl)-3-methylbutanamide
CID 166756913
2-(2-Chloro-5-fluoropyrimidin-4-yl)-2-methylpropanamide
CID 166756934
1-(2-Chloro-5-fluoropyrimidin-4-yl)cyclobutane-1-carboxamide
CID 166756948
1-(2-Chloro-5-fluoropyrimidin-4-yl)cyclopentane-1-carboxamide
CID 166757007
(3R)-3-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3-methylpyrrolidin-2-one
CID 166913036
2-[[[(E)-4-amino-3-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]but-3-en-2-ylidene]amino]methyl]-3,3-difluoro-2-methylpropanamide
CID 166913315
2-Methyl-2-[4-(trifluoromethyl)pyrimidin-5-yl]propanal
CID 174424298

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,1-difluoroethyl)pyrimidin-5-yl]cyclopropane-1-carboxamide;ethane?
The IUPAC name of 1-[4-(1,1-difluoroethyl)pyrimidin-5-yl]cyclopropane-1-carboxamide;ethane (CID 171833199) is 1-[4-(1,1-difluoroethyl)pyrimidin-5-yl]cyclopropane-1-carboxamide;ethane.
What is the SMILES notation for 1-[4-(1,1-difluoroethyl)pyrimidin-5-yl]cyclopropane-1-carboxamide;ethane?
The canonical SMILES for 1-[4-(1,1-difluoroethyl)pyrimidin-5-yl]cyclopropane-1-carboxamide;ethane is CC.CC(F)(F)c1ncncc1C1(C(N)=O)CC1.
What is the InChIKey of 1-[4-(1,1-difluoroethyl)pyrimidin-5-yl]cyclopropane-1-carboxamide;ethane?
The InChIKey is LXLGFDTYWFWTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2N3O.C2H6/c1-9(11,12)7-6(4-14-5-15-7)10(2-3-10)8(13)16;1-2/h4-5H,2-3H2,1H3,(H2,13,16);1-2H3.
What are the key properties of 1-[4-(1,1-difluoroethyl)pyrimidin-5-yl]cyclopropane-1-carboxamide;ethane?
1-[4-(1,1-difluoroethyl)pyrimidin-5-yl]cyclopropane-1-carboxamide;ethane has a molecular weight of 257.28 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,1-difluoroethyl)pyrimidin-5-yl]cyclopropane-1-carboxamide;ethane is sourced from PubChem (CID 171833199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).