7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C18H22FN3O3 — CID 135865630

IUPAC7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCCc1nc2c(c(=O)[nH]1)CCN(Cc1cc(F)c(O)c(OC)c1)C2
InChIInChI=1S/C18H22FN3O3/c1-3-4-16-20-14-10-22(6-5-12(14)18(24)21-16)9-11-7-13(19)17(23)15(8-11)25-2/h7-8,23H,3-6,9-10H2,1-2H3,(H,20,21,24)
InChIKeyVJOZJDNWDCAKPS-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.13
Rot. Bonds5

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

7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865630) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865630
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCCCc1nc2c(c(=O)[nH]1)CCN(Cc1cc(F)c(O)c(OC)c1)C2
InChIInChI=1S/C18H22FN3O3/c1-3-4-16-20-14-10-22(6-5-12(14)18(24)21-16)9-11-7-13(19)17(23)15(8-11)25-2/h7-8,23H,3-6,9-10H2,1-2H3,(H,20,21,24)
InChIKeyVJOZJDNWDCAKPS-UHFFFAOYSA-N
XLogP2.13
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-pyrimidine-4-carboxamide
CID 135446277
N-(3,4-dimethoxybenzyl)-2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 49807269
N-(3,4-dimethoxybenzyl)-2-[2-(4-fluorophenyl)-5-(2-hydroxyethyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 51368792
N-[(3,4-dimethoxyphenyl)methyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide
CID 135977033
3-hydroxy-N-[(4-hydroxy-3-methoxy-phenyl)methyl]-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide
CID 54717541
2-(2,6-difluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
CID 156905830
2-(2-fluorophenyl)-5-hydroxy-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-6-oxo-3,6-dihydropyrimidine-4-carboxamide
CID 156905831
2-(2-Fluoro-4,5-dimethoxyphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 71711615
2-[4-hydroxy-3-(trifluoromethoxy)phenyl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 89739490
2-[4-Hydroxy-3-(trifluoromethoxy)phenyl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 89739590
2-(2-fluoro-4,5-dimethoxyphenyl)-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 89739648
2-[3-(difluoromethoxy)-4-hydroxyphenyl]-7-[(3S)-3-methylpiperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 89740080

Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865630) is 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is CCCc1nc2c(c(=O)[nH]1)CCN(Cc1cc(F)c(O)c(OC)c1)C2.
What is the InChIKey of 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is VJOZJDNWDCAKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-3-4-16-20-14-10-22(6-5-12(14)18(24)21-16)9-11-7-13(19)17(23)15(8-11)25-2/h7-8,23H,3-6,9-10H2,1-2H3,(H,20,21,24).
What are the key properties of 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 347.39 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).