5-[1-[3,5-difluoro-4-(3-methoxyphenyl)phenyl]triazol-4-yl]pyrimidin-2-amine

C19H14F2N6O — CID 163366439

IUPAC5-[1-[3,5-difluoro-4-(3-methoxyphenyl)phenyl]triazol-4-yl]pyrimidin-2-amine
SMILESCOc1cccc(-c2c(F)cc(-n3cc(-c4cnc(N)nc4)nn3)cc2F)c1
InChIInChI=1S/C19H14F2N6O/c1-28-14-4-2-3-11(5-14)18-15(20)6-13(7-16(18)21)27-10-17(25-26-27)12-8-23-19(22)24-9-12/h2-10H,1H3,(H2,22,23,24)
InChIKeyLSSMBMZPWARAHI-UHFFFAOYSA-N
MW380.36 g/mol
LogP3.26
Rot. Bonds4

About 5-[1-[3,5-difluoro-4-(3-methoxyphenyl)phenyl]triazol-4-yl]pyrimidin-2-amine

5-[1-[3,5-difluoro-4-(3-methoxyphenyl)phenyl]triazol-4-yl]pyrimidin-2-amine (PubChem CID 163366439) has the molecular formula C19H14F2N6O and a molecular weight of 380.36 g/mol. Its IUPAC name is 5-[1-[3,5-difluoro-4-(3-methoxyphenyl)phenyl]triazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[1-[3,5-difluoro-4-(3-methoxyphenyl)phenyl]triazol-4-yl]pyrimidin-2-amine
PubChem CID163366439
Molecular FormulaC19H14F2N6O
Molecular Weight380.36 g/mol
Exact Mass380.12
IUPAC Name5-[1-[3,5-difluoro-4-(3-methoxyphenyl)phenyl]triazol-4-yl]pyrimidin-2-amine
SMILESCOc1cccc(-c2c(F)cc(-n3cc(-c4cnc(N)nc4)nn3)cc2F)c1
InChIInChI=1S/C19H14F2N6O/c1-28-14-4-2-3-11(5-14)18-15(20)6-13(7-16(18)21)27-10-17(25-26-27)12-8-23-19(22)24-9-12/h2-10H,1H3,(H2,22,23,24)
InChIKeyLSSMBMZPWARAHI-UHFFFAOYSA-N
XLogP3.26
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3,5-difluoro-4-(3-methoxyphenyl)phenyl]triazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[1-[3,5-difluoro-4-(3-methoxyphenyl)phenyl]triazol-4-yl]pyrimidin-2-amine (CID 163366439) is 5-[1-[3,5-difluoro-4-(3-methoxyphenyl)phenyl]triazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[1-[3,5-difluoro-4-(3-methoxyphenyl)phenyl]triazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[1-[3,5-difluoro-4-(3-methoxyphenyl)phenyl]triazol-4-yl]pyrimidin-2-amine is COc1cccc(-c2c(F)cc(-n3cc(-c4cnc(N)nc4)nn3)cc2F)c1.
What is the InChIKey of 5-[1-[3,5-difluoro-4-(3-methoxyphenyl)phenyl]triazol-4-yl]pyrimidin-2-amine?
The InChIKey is LSSMBMZPWARAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N6O/c1-28-14-4-2-3-11(5-14)18-15(20)6-13(7-16(18)21)27-10-17(25-26-27)12-8-23-19(22)24-9-12/h2-10H,1H3,(H2,22,23,24).
What are the key properties of 5-[1-[3,5-difluoro-4-(3-methoxyphenyl)phenyl]triazol-4-yl]pyrimidin-2-amine?
5-[1-[3,5-difluoro-4-(3-methoxyphenyl)phenyl]triazol-4-yl]pyrimidin-2-amine has a molecular weight of 380.36 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3,5-difluoro-4-(3-methoxyphenyl)phenyl]triazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 163366439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).