N-(1-phenylbutyl)-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-amine

C18H18F3N5 — CID 141400714

IUPACN-(1-phenylbutyl)-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-amine
SMILESCCCC(Nc1cnc(-n2cc(C(F)(F)F)cn2)nc1)c1ccccc1
InChIInChI=1S/C18H18F3N5/c1-2-6-16(13-7-4-3-5-8-13)25-15-10-22-17(23-11-15)26-12-14(9-24-26)18(19,20)21/h3-5,7-12,16,25H,2,6H2,1H3
InChIKeySQIPUVHAJSWLGP-UHFFFAOYSA-N
MW361.37 g/mol
LogP4.63
Rot. Bonds6

About N-(1-phenylbutyl)-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-amine

N-(1-phenylbutyl)-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-amine (PubChem CID 141400714) has the molecular formula C18H18F3N5 and a molecular weight of 361.37 g/mol. Its IUPAC name is N-(1-phenylbutyl)-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-amine.

Molecular Properties

Compound NameN-(1-phenylbutyl)-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-amine
PubChem CID141400714
Molecular FormulaC18H18F3N5
Molecular Weight361.37 g/mol
Exact Mass361.15
IUPAC NameN-(1-phenylbutyl)-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-amine
SMILESCCCC(Nc1cnc(-n2cc(C(F)(F)F)cn2)nc1)c1ccccc1
InChIInChI=1S/C18H18F3N5/c1-2-6-16(13-7-4-3-5-8-13)25-15-10-22-17(23-11-15)26-12-14(9-24-26)18(19,20)21/h3-5,7-12,16,25H,2,6H2,1H3
InChIKeySQIPUVHAJSWLGP-UHFFFAOYSA-N
XLogP4.63
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-phenylbutyl)-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-amine?
The IUPAC name of N-(1-phenylbutyl)-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-amine (CID 141400714) is N-(1-phenylbutyl)-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-amine.
What is the SMILES notation for N-(1-phenylbutyl)-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-amine?
The canonical SMILES for N-(1-phenylbutyl)-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-amine is CCCC(Nc1cnc(-n2cc(C(F)(F)F)cn2)nc1)c1ccccc1.
What is the InChIKey of N-(1-phenylbutyl)-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-amine?
The InChIKey is SQIPUVHAJSWLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5/c1-2-6-16(13-7-4-3-5-8-13)25-15-10-22-17(23-11-15)26-12-14(9-24-26)18(19,20)21/h3-5,7-12,16,25H,2,6H2,1H3.
What are the key properties of N-(1-phenylbutyl)-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-amine?
N-(1-phenylbutyl)-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-amine has a molecular weight of 361.37 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-phenylbutyl)-2-[4-(trifluoromethyl)pyrazol-1-yl]pyrimidin-5-amine is sourced from PubChem (CID 141400714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).