2-(3,3-difluoropiperidin-1-yl)-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine

C12H14F2N6 — CID 50977333

IUPAC2-(3,3-difluoropiperidin-1-yl)-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine
SMILESCn1ncnc1-c1ccnc(N2CCCC(F)(F)C2)n1
InChIInChI=1S/C12H14F2N6/c1-19-10(16-8-17-19)9-3-5-15-11(18-9)20-6-2-4-12(13,14)7-20/h3,5,8H,2,4,6-7H2,1H3
InChIKeyHCBOHSQYASIHRV-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.51
Rot. Bonds2

About 2-(3,3-difluoropiperidin-1-yl)-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine

2-(3,3-difluoropiperidin-1-yl)-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine (PubChem CID 50977333) has the molecular formula C12H14F2N6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-(3,3-difluoropiperidin-1-yl)-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine.

Molecular Properties

Compound Name2-(3,3-difluoropiperidin-1-yl)-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine
PubChem CID50977333
Molecular FormulaC12H14F2N6
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name2-(3,3-difluoropiperidin-1-yl)-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine
SMILESCn1ncnc1-c1ccnc(N2CCCC(F)(F)C2)n1
InChIInChI=1S/C12H14F2N6/c1-19-10(16-8-17-19)9-3-5-15-11(18-9)20-6-2-4-12(13,14)7-20/h3,5,8H,2,4,6-7H2,1H3
InChIKeyHCBOHSQYASIHRV-UHFFFAOYSA-N
XLogP1.51
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropiperidin-1-yl)-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine?
The IUPAC name of 2-(3,3-difluoropiperidin-1-yl)-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine (CID 50977333) is 2-(3,3-difluoropiperidin-1-yl)-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine.
What is the SMILES notation for 2-(3,3-difluoropiperidin-1-yl)-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine?
The canonical SMILES for 2-(3,3-difluoropiperidin-1-yl)-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine is Cn1ncnc1-c1ccnc(N2CCCC(F)(F)C2)n1.
What is the InChIKey of 2-(3,3-difluoropiperidin-1-yl)-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine?
The InChIKey is HCBOHSQYASIHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N6/c1-19-10(16-8-17-19)9-3-5-15-11(18-9)20-6-2-4-12(13,14)7-20/h3,5,8H,2,4,6-7H2,1H3.
What are the key properties of 2-(3,3-difluoropiperidin-1-yl)-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine?
2-(3,3-difluoropiperidin-1-yl)-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine has a molecular weight of 280.28 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropiperidin-1-yl)-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine is sourced from PubChem (CID 50977333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).