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

C18H22FN3O2 — CID 137251554

IUPAC2-[(2-fluorophenyl)methyl]-6-(2-hydroxybutyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCC(O)CN1CCc2nc(Cc3ccccc3F)[nH]c(=O)c2C1
InChIInChI=1S/C18H22FN3O2/c1-2-13(23)10-22-8-7-16-14(11-22)18(24)21-17(20-16)9-12-5-3-4-6-15(12)19/h3-6,13,23H,2,7-11H2,1H3,(H,20,21,24)
InChIKeyFBZFFJAOMWRRTJ-UHFFFAOYSA-N
MW331.39 g/mol
LogP1.63
Rot. Bonds5

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

2-[(2-fluorophenyl)methyl]-6-(2-hydroxybutyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 137251554) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methyl]-6-(2-hydroxybutyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methyl]-6-(2-hydroxybutyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID137251554
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name2-[(2-fluorophenyl)methyl]-6-(2-hydroxybutyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCCC(O)CN1CCc2nc(Cc3ccccc3F)[nH]c(=O)c2C1
InChIInChI=1S/C18H22FN3O2/c1-2-13(23)10-22-8-7-16-14(11-22)18(24)21-17(20-16)9-12-5-3-4-6-15(12)19/h3-6,13,23H,2,7-11H2,1H3,(H,20,21,24)
InChIKeyFBZFFJAOMWRRTJ-UHFFFAOYSA-N
XLogP1.63
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(dimethylamino)propyl]-2-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxamide
CID 136086815
2-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[4,3-d]pyrimidin-4-one
CID 136320374
6-Butanoyl-2-[(3-methylphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135593468
6-[2-(4-Fluorophenyl)acetyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135526625
6-[(2-Fluorophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917947
6-[(4-Fluorophenyl)methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919801
2-[(3-Fluorophenyl)methyl]-6-tetradecanoyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137247554
2-[(3-Fluorophenyl)methyl]-6-(2-hydroxypentyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 137255506
2-[(3-fluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135994981
2-[(2-fluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135994993
6-[[2-Fluoro-4-(trifluoromethyl)phenyl]methyl]-8-methoxy-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136123307
2-[(4-fluorophenyl)methyl]-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylic acid
CID 136348159

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methyl]-6-(2-hydroxybutyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-fluorophenyl)methyl]-6-(2-hydroxybutyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 137251554) is 2-[(2-fluorophenyl)methyl]-6-(2-hydroxybutyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-fluorophenyl)methyl]-6-(2-hydroxybutyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-fluorophenyl)methyl]-6-(2-hydroxybutyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CCC(O)CN1CCc2nc(Cc3ccccc3F)[nH]c(=O)c2C1.
What is the InChIKey of 2-[(2-fluorophenyl)methyl]-6-(2-hydroxybutyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is FBZFFJAOMWRRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-2-13(23)10-22-8-7-16-14(11-22)18(24)21-17(20-16)9-12-5-3-4-6-15(12)19/h3-6,13,23H,2,7-11H2,1H3,(H,20,21,24).
What are the key properties of 2-[(2-fluorophenyl)methyl]-6-(2-hydroxybutyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[(2-fluorophenyl)methyl]-6-(2-hydroxybutyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 331.39 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methyl]-6-(2-hydroxybutyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 137251554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).