6-acetyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C16H14F3N3O2 — CID 135939125

IUPAC6-acetyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(=O)N1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C16H14F3N3O2/c1-9(23)22-7-6-13-12(8-22)15(24)21-14(20-13)10-2-4-11(5-3-10)16(17,18)19/h2-5H,6-8H2,1H3,(H,20,21,24)
InChIKeyMXFGJNSQOXVVON-UHFFFAOYSA-N
MW337.30 g/mol
LogP2.36
Rot. Bonds1

About 6-acetyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-acetyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135939125) has the molecular formula C16H14F3N3O2 and a molecular weight of 337.30 g/mol. Its IUPAC name is 6-acetyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-acetyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135939125
Molecular FormulaC16H14F3N3O2
Molecular Weight337.30 g/mol
Exact Mass337.10
IUPAC Name6-acetyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(=O)N1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1
InChIInChI=1S/C16H14F3N3O2/c1-9(23)22-7-6-13-12(8-22)15(24)21-14(20-13)10-2-4-11(5-3-10)16(17,18)19/h2-5H,6-8H2,1H3,(H,20,21,24)
InChIKeyMXFGJNSQOXVVON-UHFFFAOYSA-N
XLogP2.36
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-acetyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one with MolForge

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Related Compounds

6-Methyl-2-(4-(trifluoromethyl)phenyl)pyrimidin-4-ol
CID 135435537
5-Methyl-2,6-diphenyl-4-pyrimidinol
CID 135401354
2-Phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 135578165
N-ethyl-2-imino-10-methyl-1-[(4-methylphenyl)methyl]-5-oxo-3-dipyrido[3,4-c:1',2'-f]pyrimidinecarboxamide
CID 661014
2-hydroxy-N-(4-methylbenzyl)-4-oxo-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 135458491
2-(4-(Trifluoromethyl)phenyl)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
CID 135741330
2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-3H-thiopyrano[4,3-d]pyrimidine-4,5-dione
CID 137637696
2-(4-Methylphenyl)-6-(trifluoromethyl)-4-pyrimidinol
CID 135406355
6-Benzyl-2-phenyl-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 135466479
6-benzyl-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 135472211
US10829487, Example I-110
CID 138750607
US10829487, Example I-27
CID 138751004

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-acetyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135939125) is 6-acetyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-acetyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-acetyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(=O)N1CCc2nc(-c3ccc(C(F)(F)F)cc3)[nH]c(=O)c2C1.
What is the InChIKey of 6-acetyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is MXFGJNSQOXVVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O2/c1-9(23)22-7-6-13-12(8-22)15(24)21-14(20-13)10-2-4-11(5-3-10)16(17,18)19/h2-5H,6-8H2,1H3,(H,20,21,24).
What are the key properties of 6-acetyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-acetyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 337.30 g/mol, XLogP of 2.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135939125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).