4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine

C21H20FN7O — CID 135272693

IUPAC4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine
SMILESCCc1cccc(Cn2cc(-c3cc(-c4cccc(F)c4OC)nc(N)n3)nn2)n1
InChIInChI=1S/C21H20FN7O/c1-3-13-6-4-7-14(24-13)11-29-12-19(27-28-29)18-10-17(25-21(23)26-18)15-8-5-9-16(22)20(15)30-2/h4-10,12H,3,11H2,1-2H3,(H2,23,25,26)
InChIKeyRPSDOPCGSOPADB-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.14
Rot. Bonds6

About 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine

4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine (PubChem CID 135272693) has the molecular formula C21H20FN7O and a molecular weight of 405.44 g/mol. Its IUPAC name is 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine
PubChem CID135272693
Molecular FormulaC21H20FN7O
Molecular Weight405.44 g/mol
Exact Mass405.17
IUPAC Name4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine
SMILESCCc1cccc(Cn2cc(-c3cc(-c4cccc(F)c4OC)nc(N)n3)nn2)n1
InChIInChI=1S/C21H20FN7O/c1-3-13-6-4-7-14(24-13)11-29-12-19(27-28-29)18-10-17(25-21(23)26-18)15-8-5-9-16(22)20(15)30-2/h4-10,12H,3,11H2,1-2H3,(H2,23,25,26)
InChIKeyRPSDOPCGSOPADB-UHFFFAOYSA-N
XLogP3.14
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine (CID 135272693) is 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine is CCc1cccc(Cn2cc(-c3cc(-c4cccc(F)c4OC)nc(N)n3)nn2)n1.
What is the InChIKey of 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is RPSDOPCGSOPADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O/c1-3-13-6-4-7-14(24-13)11-29-12-19(27-28-29)18-10-17(25-21(23)26-18)15-8-5-9-16(22)20(15)30-2/h4-10,12H,3,11H2,1-2H3,(H2,23,25,26).
What are the key properties of 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine?
4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 405.44 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-ethyl-2-pyridinyl)methyl]triazol-4-yl]-6-(3-fluoro-2-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 135272693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).