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

C20H18FN7O — CID 135256140

IUPAC4-(3-fluoro-2-methoxyphenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine
SMILESCOc1c(F)cccc1-c1cc(-c2cn(Cc3cccc(C)n3)nn2)nc(N)n1
InChIInChI=1S/C20H18FN7O/c1-12-5-3-6-13(23-12)10-28-11-18(26-27-28)17-9-16(24-20(22)25-17)14-7-4-8-15(21)19(14)29-2/h3-9,11H,10H2,1-2H3,(H2,22,24,25)
InChIKeyVMPQRLQEDCBZJU-UHFFFAOYSA-N
MW391.41 g/mol
LogP2.88
Rot. Bonds5

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

4-(3-fluoro-2-methoxyphenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine (PubChem CID 135256140) has the molecular formula C20H18FN7O and a molecular weight of 391.41 g/mol. Its IUPAC name is 4-(3-fluoro-2-methoxyphenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(3-fluoro-2-methoxyphenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine
PubChem CID135256140
Molecular FormulaC20H18FN7O
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Name4-(3-fluoro-2-methoxyphenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine
SMILESCOc1c(F)cccc1-c1cc(-c2cn(Cc3cccc(C)n3)nn2)nc(N)n1
InChIInChI=1S/C20H18FN7O/c1-12-5-3-6-13(23-12)10-28-11-18(26-27-28)17-9-16(24-20(22)25-17)14-7-4-8-15(21)19(14)29-2/h3-9,11H,10H2,1-2H3,(H2,22,24,25)
InChIKeyVMPQRLQEDCBZJU-UHFFFAOYSA-N
XLogP2.88
TPSA104.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-2-methoxyphenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine?
The IUPAC name of 4-(3-fluoro-2-methoxyphenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine (CID 135256140) is 4-(3-fluoro-2-methoxyphenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(3-fluoro-2-methoxyphenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(3-fluoro-2-methoxyphenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine is COc1c(F)cccc1-c1cc(-c2cn(Cc3cccc(C)n3)nn2)nc(N)n1.
What is the InChIKey of 4-(3-fluoro-2-methoxyphenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine?
The InChIKey is VMPQRLQEDCBZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O/c1-12-5-3-6-13(23-12)10-28-11-18(26-27-28)17-9-16(24-20(22)25-17)14-7-4-8-15(21)19(14)29-2/h3-9,11H,10H2,1-2H3,(H2,22,24,25).
What are the key properties of 4-(3-fluoro-2-methoxyphenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine?
4-(3-fluoro-2-methoxyphenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine has a molecular weight of 391.41 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-2-methoxyphenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 135256140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).