5-butan-2-yl-6-fluoro-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

C13H15F4N5 — CID 68949693

IUPAC5-butan-2-yl-6-fluoro-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCCC(C)c1c(F)nc(-n2cccn2)nc1NCC(F)(F)F
InChIInChI=1S/C13H15F4N5/c1-3-8(2)9-10(14)20-12(22-6-4-5-19-22)21-11(9)18-7-13(15,16)17/h4-6,8H,3,7H2,1-2H3,(H,18,20,21)
InChIKeyPFSHRBSDHFQYMV-UHFFFAOYSA-N
MW317.29 g/mol
LogP3.29
Rot. Bonds5

About 5-butan-2-yl-6-fluoro-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine

5-butan-2-yl-6-fluoro-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (PubChem CID 68949693) has the molecular formula C13H15F4N5 and a molecular weight of 317.29 g/mol. Its IUPAC name is 5-butan-2-yl-6-fluoro-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-butan-2-yl-6-fluoro-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
PubChem CID68949693
Molecular FormulaC13H15F4N5
Molecular Weight317.29 g/mol
Exact Mass317.13
IUPAC Name5-butan-2-yl-6-fluoro-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine
SMILESCCC(C)c1c(F)nc(-n2cccn2)nc1NCC(F)(F)F
InChIInChI=1S/C13H15F4N5/c1-3-8(2)9-10(14)20-12(22-6-4-5-19-22)21-11(9)18-7-13(15,16)17/h4-6,8H,3,7H2,1-2H3,(H,18,20,21)
InChIKeyPFSHRBSDHFQYMV-UHFFFAOYSA-N
XLogP3.29
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-6-fluoro-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The IUPAC name of 5-butan-2-yl-6-fluoro-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine (CID 68949693) is 5-butan-2-yl-6-fluoro-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine.
What is the SMILES notation for 5-butan-2-yl-6-fluoro-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The canonical SMILES for 5-butan-2-yl-6-fluoro-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is CCC(C)c1c(F)nc(-n2cccn2)nc1NCC(F)(F)F.
What is the InChIKey of 5-butan-2-yl-6-fluoro-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
The InChIKey is PFSHRBSDHFQYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4N5/c1-3-8(2)9-10(14)20-12(22-6-4-5-19-22)21-11(9)18-7-13(15,16)17/h4-6,8H,3,7H2,1-2H3,(H,18,20,21).
What are the key properties of 5-butan-2-yl-6-fluoro-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine?
5-butan-2-yl-6-fluoro-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine has a molecular weight of 317.29 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-6-fluoro-2-pyrazol-1-yl-N-(2,2,2-trifluoroethyl)pyrimidin-4-amine is sourced from PubChem (CID 68949693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).