N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine

C16H12F5N5 — CID 71086622

IUPACN-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine
SMILESCn1nc(C(F)(F)F)cc1-c1cnc(NCc2c(F)cccc2F)nc1
InChIInChI=1S/C16H12F5N5/c1-26-13(5-14(25-26)16(19,20)21)9-6-22-15(23-7-9)24-8-10-11(17)3-2-4-12(10)18/h2-7H,8H2,1H3,(H,22,23,24)
InChIKeyXDUZVXZUJVTOIO-UHFFFAOYSA-N
MW369.30 g/mol
LogP3.79
Rot. Bonds4

About N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine

N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine (PubChem CID 71086622) has the molecular formula C16H12F5N5 and a molecular weight of 369.30 g/mol. Its IUPAC name is N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine
PubChem CID71086622
Molecular FormulaC16H12F5N5
Molecular Weight369.30 g/mol
Exact Mass369.10
IUPAC NameN-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine
SMILESCn1nc(C(F)(F)F)cc1-c1cnc(NCc2c(F)cccc2F)nc1
InChIInChI=1S/C16H12F5N5/c1-26-13(5-14(25-26)16(19,20)21)9-6-22-15(23-7-9)24-8-10-11(17)3-2-4-12(10)18/h2-7H,8H2,1H3,(H,22,23,24)
InChIKeyXDUZVXZUJVTOIO-UHFFFAOYSA-N
XLogP3.79
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine?
The IUPAC name of N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine (CID 71086622) is N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine is Cn1nc(C(F)(F)F)cc1-c1cnc(NCc2c(F)cccc2F)nc1.
What is the InChIKey of N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine?
The InChIKey is XDUZVXZUJVTOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F5N5/c1-26-13(5-14(25-26)16(19,20)21)9-6-22-15(23-7-9)24-8-10-11(17)3-2-4-12(10)18/h2-7H,8H2,1H3,(H,22,23,24).
What are the key properties of N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine?
N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine has a molecular weight of 369.30 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-difluorophenyl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 71086622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).