2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C20H22F3N3O — CID 135918242

IUPAC2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCCC2)nc2c1CN(Cc1cc(F)c(F)c(F)c1)CC2
InChIInChI=1S/C20H22F3N3O/c21-15-8-12(9-16(22)18(15)23)10-26-7-6-17-14(11-26)20(27)25-19(24-17)13-4-2-1-3-5-13/h8-9,13H,1-7,10-11H2,(H,24,25,27)
InChIKeyXMABUSGGJXHBHN-UHFFFAOYSA-N
MW377.41 g/mol
LogP3.79
Rot. Bonds3

About 2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918242) has the molecular formula C20H22F3N3O and a molecular weight of 377.41 g/mol. Its IUPAC name is 2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135918242
Molecular FormulaC20H22F3N3O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC Name2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCCC2)nc2c1CN(Cc1cc(F)c(F)c(F)c1)CC2
InChIInChI=1S/C20H22F3N3O/c21-15-8-12(9-16(22)18(15)23)10-26-7-6-17-14(11-26)20(27)25-19(24-17)13-4-2-1-3-5-13/h8-9,13H,1-7,10-11H2,(H,24,25,27)
InChIKeyXMABUSGGJXHBHN-UHFFFAOYSA-N
XLogP3.79
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-[(3-chloro-5-fluoro-4-hydroxyphenyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918780
2-cyclohexyl-6-[(3,5-dihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918520
2-cyclohexyl-6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945215
2-cyclohexyl-7-[(3,4-difluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865019
2-cyclohexyl-6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918340
2-methyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918226
6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917583
6-[(6-bromo-3-pyridinyl)methyl]-2-cyclohexyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945275
2-cyclohexyl-6-[(2,4-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916903
2-cyclohexyl-7-(pyridin-4-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867260
2-cyclohexyl-6-[(2,6-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917263
2-cyclopropyl-6-(pyrimidin-5-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944892

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918242) is 2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C2CCCCC2)nc2c1CN(Cc1cc(F)c(F)c(F)c1)CC2.
What is the InChIKey of 2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is XMABUSGGJXHBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O/c21-15-8-12(9-16(22)18(15)23)10-26-7-6-17-14(11-26)20(27)25-19(24-17)13-4-2-1-3-5-13/h8-9,13H,1-7,10-11H2,(H,24,25,27).
What are the key properties of 2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 377.41 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).