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

C18H20FN3O3 — CID 135865634

IUPAC2-cyclopropyl-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3c(nc(C4CC4)[nH]c3=O)C2)cc(F)c1O
InChIInChI=1S/C18H20FN3O3/c1-25-15-7-10(6-13(19)16(15)23)8-22-5-4-12-14(9-22)20-17(11-2-3-11)21-18(12)24/h6-7,11,23H,2-5,8-9H2,1H3,(H,20,21,24)
InChIKeyRAEBSAXYXFOUGK-UHFFFAOYSA-N
MW345.37 g/mol
LogP2.06
Rot. Bonds4

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

2-cyclopropyl-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135865634) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is 2-cyclopropyl-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-cyclopropyl-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135865634
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name2-cyclopropyl-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3c(nc(C4CC4)[nH]c3=O)C2)cc(F)c1O
InChIInChI=1S/C18H20FN3O3/c1-25-15-7-10(6-13(19)16(15)23)8-22-5-4-12-14(9-22)20-17(11-2-3-11)21-18(12)24/h6-7,11,23H,2-5,8-9H2,1H3,(H,20,21,24)
InChIKeyRAEBSAXYXFOUGK-UHFFFAOYSA-N
XLogP2.06
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclohexyl-6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918340
7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865644
7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865032
2-cyclohexyl-7-[(3,4-difluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865019
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-7-[(4-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865920
2-cyclohexyl-6-[(5-fluoro-6-methoxy-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135945215
7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865051
6-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918929
2-cyclohexyl-6-[(3,4,5-trifluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918242
2-cyclopropyl-7-[(2-ethoxy-3-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864397
2-cyclopropyl-7-[(3,4-dichlorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864976

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-cyclopropyl-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135865634) is 2-cyclopropyl-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-cyclopropyl-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-cyclopropyl-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cc(CN2CCc3c(nc(C4CC4)[nH]c3=O)C2)cc(F)c1O.
What is the InChIKey of 2-cyclopropyl-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is RAEBSAXYXFOUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-25-15-7-10(6-13(19)16(15)23)8-22-5-4-12-14(9-22)20-17(11-2-3-11)21-18(12)24/h6-7,11,23H,2-5,8-9H2,1H3,(H,20,21,24).
What are the key properties of 2-cyclopropyl-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-cyclopropyl-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 345.37 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135865634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).