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

C17H18FN3O2 — CID 135865734

IUPAC2-cyclopropyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CC2)nc2c1CCN(Cc1cccc(F)c1O)C2
InChIInChI=1S/C17H18FN3O2/c18-13-3-1-2-11(15(13)22)8-21-7-6-12-14(9-21)19-16(10-4-5-10)20-17(12)23/h1-3,10,22H,4-9H2,(H,19,20,23)
InChIKeyQJKHYECFJJUFLM-UHFFFAOYSA-N
MW315.35 g/mol
LogP2.05
Rot. Bonds3

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

2-cyclopropyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865734) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-cyclopropyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclopropyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865734
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name2-cyclopropyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C2CC2)nc2c1CCN(Cc1cccc(F)c1O)C2
InChIInChI=1S/C17H18FN3O2/c18-13-3-1-2-11(15(13)22)8-21-7-6-12-14(9-21)19-16(10-4-5-10)20-17(12)23/h1-3,10,22H,4-9H2,(H,19,20,23)
InChIKeyQJKHYECFJJUFLM-UHFFFAOYSA-N
XLogP2.05
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 52.05
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
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-Cyclopropyl-3-[2-(3-fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-6-methyl-3H-pyrimidin-4-one
CID 135508434
3-[2-(3-Fluoro-phenyl)-ethyl]-2-(2-hydroxy-phenyl)-5,6-dimethyl-3H-pyrimidin-4-one
CID 135540474
6-(3-Fluoro-2-hydroxyphenyl)-3-heptyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one
CID 11502715
6-(3-Fluoro-2-hydroxyphenyl)-3-hexyl-2-methyl-5-(2-phenylethyl)pyrimidin-4-one
CID 11524345
3-Ethyl-6-(3-fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)pyrimidin-4-one
CID 11588373
3-Butyl-6-(3-fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)pyrimidin-4-one
CID 11603319
6-(3-Fluoro-2-hydroxyphenyl)-2-methyl-5-(2-phenylethyl)-3-propylpyrimidin-4-one
CID 11646315
6-(3-Fluoro-2-hydroxyphenyl)-2,3-dimethyl-5-(2-phenylethyl)pyrimidin-4-one
CID 11709826
3-[2-(4-Fluorophenyl)ethyl]-2-(2-hydroxyphenyl)-5,6-dimethylpyrimidin-4-one
CID 135409789

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-cyclopropyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865734) is 2-cyclopropyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-cyclopropyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-cyclopropyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(C2CC2)nc2c1CCN(Cc1cccc(F)c1O)C2.
What is the InChIKey of 2-cyclopropyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is QJKHYECFJJUFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c18-13-3-1-2-11(15(13)22)8-21-7-6-12-14(9-21)19-16(10-4-5-10)20-17(12)23/h1-3,10,22H,4-9H2,(H,19,20,23).
What are the key properties of 2-cyclopropyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-cyclopropyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 315.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-[(3-fluoro-2-hydroxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).