5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C23H18F3N7O3 — CID 156863954

IUPAC5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1ocnc1Cn1nc2c(-c3cc(CO)nc(C(F)(F)F)c3)c(-c3ccccc3)nc(N)n2c1=O
InChIInChI=1S/C23H18F3N7O3/c1-12-16(28-11-36-12)9-32-22(35)33-20(31-32)18(19(30-21(33)27)13-5-3-2-4-6-13)14-7-15(10-34)29-17(8-14)23(24,25)26/h2-8,11,34H,9-10H2,1H3,(H2,27,30)
InChIKeyZXKOCSYXMKVZLO-UHFFFAOYSA-N
MW497.44 g/mol
LogP3.06
Rot. Bonds5

About 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863954) has the molecular formula C23H18F3N7O3 and a molecular weight of 497.44 g/mol. Its IUPAC name is 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863954
Molecular FormulaC23H18F3N7O3
Molecular Weight497.44 g/mol
Exact Mass497.14
IUPAC Name5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCc1ocnc1Cn1nc2c(-c3cc(CO)nc(C(F)(F)F)c3)c(-c3ccccc3)nc(N)n2c1=O
InChIInChI=1S/C23H18F3N7O3/c1-12-16(28-11-36-12)9-32-22(35)33-20(31-32)18(19(30-21(33)27)13-5-3-2-4-6-13)14-7-15(10-34)29-17(8-14)23(24,25)26/h2-8,11,34H,9-10H2,1H3,(H2,27,30)
InChIKeyZXKOCSYXMKVZLO-UHFFFAOYSA-N
XLogP3.06
TPSA137.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.44
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863954) is 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cc1ocnc1Cn1nc2c(-c3cc(CO)nc(C(F)(F)F)c3)c(-c3ccccc3)nc(N)n2c1=O.
What is the InChIKey of 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is ZXKOCSYXMKVZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7O3/c1-12-16(28-11-36-12)9-32-22(35)33-20(31-32)18(19(30-21(33)27)13-5-3-2-4-6-13)14-7-15(10-34)29-17(8-14)23(24,25)26/h2-8,11,34H,9-10H2,1H3,(H2,27,30).
What are the key properties of 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 497.44 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-[2-(hydroxymethyl)-6-(trifluoromethyl)-4-pyridinyl]-2-[(5-methyl-1,3-oxazol-4-yl)methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).