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

C20H24FN3O2 — CID 135865737

IUPAC2-cyclohexyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCCC2)nc2c1CCN(Cc1cccc(F)c1O)C2
InChIInChI=1S/C20H24FN3O2/c21-16-8-4-7-14(18(16)25)11-24-10-9-15-17(12-24)22-19(23-20(15)26)13-5-2-1-3-6-13/h4,7-8,13,25H,1-3,5-6,9-12H2,(H,22,23,26)
InChIKeyMZVYFJTXBBDPIG-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.22
Rot. Bonds3

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

2-cyclohexyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865737) has the molecular formula C20H24FN3O2 and a molecular weight of 357.43 g/mol. Its IUPAC name is 2-cyclohexyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclohexyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865737
Molecular FormulaC20H24FN3O2
Molecular Weight357.43 g/mol
Exact Mass357.19
IUPAC Name2-cyclohexyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CCCCC2)nc2c1CCN(Cc1cccc(F)c1O)C2
InChIInChI=1S/C20H24FN3O2/c21-16-8-4-7-14(18(16)25)11-24-10-9-15-17(12-24)22-19(23-20(15)26)13-5-2-1-3-6-13/h4,7-8,13,25H,1-3,5-6,9-12H2,(H,22,23,26)
InChIKeyMZVYFJTXBBDPIG-UHFFFAOYSA-N
XLogP3.22
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-phenethyl-3H-pyrimidin-4-one
CID 135515453
5-benzyl-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4(3H)-one
CID 136334632
2-(2-Hydroxy-phenyl)-5,6-dimethyl-3-phenethyl-3H-pyrimidin-4-one
CID 135422953
3-[2-(3-Fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-6-methyl-5-propyl-3H-pyrimidin-4-one
CID 135423282
3-[2-(3-Fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-5-isopropyl-6-methyl-3H-pyrimidin-4-one
CID 135430131
5-Ethyl-2-(2-hydroxy-phenyl)-6-methyl-3-phenethyl-3H-pyrimidin-4-one
CID 135454814
5-Cyclopropyl-3-[2-(3-fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-6-methyl-3H-pyrimidin-4-one
CID 135508434
2-(2-Hydroxy-phenyl)-5-methyl-3-phenethyl-6-trifluoromethyl-3H-pyrimidin-4-one
CID 135537654
3-[2-(3-Fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-5,6-dimethyl-3H-pyrimidin-4-one
CID 135540474
3-[2-(2-fluoro-phenyl)ethyl]-2-(2-hydroxy-phenyl)-6-methyl-3H-pyrimidin-4-one
CID 135483641
3-[2-(3-Fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-6-methyl-3H-pyrimidin-4-one
CID 135507431
7-[(2-Hydroxyphenyl)methyl]-2-(2-methylpiperidin-1-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135719695

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-cyclohexyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865737) is 2-cyclohexyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-cyclohexyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-cyclohexyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(C2CCCCC2)nc2c1CCN(Cc1cccc(F)c1O)C2.
What is the InChIKey of 2-cyclohexyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is MZVYFJTXBBDPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2/c21-16-8-4-7-14(18(16)25)11-24-10-9-15-17(12-24)22-19(23-20(15)26)13-5-2-1-3-6-13/h4,7-8,13,25H,1-3,5-6,9-12H2,(H,22,23,26).
What are the key properties of 2-cyclohexyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-cyclohexyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 357.43 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).