6-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-2-[1-(4-fluorophenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C25H23F2N3O4 — CID 157027665

IUPAC6-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-2-[1-(4-fluorophenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(C(O)C(=O)N2CCc3nc(C4(c5ccc(F)cc5)CC4)[nH]c(=O)c3C2)cc1F
InChIInChI=1S/C25H23F2N3O4/c1-34-20-7-2-14(12-18(20)27)21(31)23(33)30-11-8-19-17(13-30)22(32)29-24(28-19)25(9-10-25)15-3-5-16(26)6-4-15/h2-7,12,21,31H,8-11,13H2,1H3,(H,28,29,32)
InChIKeyCUABPLRVHKLSBX-UHFFFAOYSA-N
MW467.47 g/mol
LogP2.75
Rot. Bonds5

About 6-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-2-[1-(4-fluorophenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-2-[1-(4-fluorophenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 157027665) has the molecular formula C25H23F2N3O4 and a molecular weight of 467.47 g/mol. Its IUPAC name is 6-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-2-[1-(4-fluorophenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-2-[1-(4-fluorophenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID157027665
Molecular FormulaC25H23F2N3O4
Molecular Weight467.47 g/mol
Exact Mass467.17
IUPAC Name6-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-2-[1-(4-fluorophenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1ccc(C(O)C(=O)N2CCc3nc(C4(c5ccc(F)cc5)CC4)[nH]c(=O)c3C2)cc1F
InChIInChI=1S/C25H23F2N3O4/c1-34-20-7-2-14(12-18(20)27)21(31)23(33)30-11-8-19-17(13-30)22(32)29-24(28-19)25(9-10-25)15-3-5-16(26)6-4-15/h2-7,12,21,31H,8-11,13H2,1H3,(H,28,29,32)
InChIKeyCUABPLRVHKLSBX-UHFFFAOYSA-N
XLogP2.75
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-[3-(2,5-difluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027380
6-[2-(4-fluorophenyl)propanoyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027944
6-[2-[3-[4-(difluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027858
6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-(4-phenylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157028093
3-[1-hydroxy-2-oxo-2-[4-oxo-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]ethyl]benzonitrile
CID 157028112
6-[(2S)-2-[3-(3-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027929
6-[(2R)-2-hydroxy-2-[3-(3-propan-2-yloxyphenyl)phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027514
6-[2-hydroxy-2-(3-methoxyphenyl)acetyl]-2-(1-thiophen-2-ylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 169303477
6-[2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027916
6-[(2R)-2-(3-bromophenyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027527
6-[2-hydroxy-3-(2-methylphenoxy)propanoyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027903
2-(1-phenylcyclopropyl)-6-[(2R)-2-phenylpropanoyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027437

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-2-[1-(4-fluorophenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-2-[1-(4-fluorophenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 157027665) is 6-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-2-[1-(4-fluorophenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-2-[1-(4-fluorophenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-2-[1-(4-fluorophenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1ccc(C(O)C(=O)N2CCc3nc(C4(c5ccc(F)cc5)CC4)[nH]c(=O)c3C2)cc1F.
What is the InChIKey of 6-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-2-[1-(4-fluorophenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CUABPLRVHKLSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O4/c1-34-20-7-2-14(12-18(20)27)21(31)23(33)30-11-8-19-17(13-30)22(32)29-24(28-19)25(9-10-25)15-3-5-16(26)6-4-15/h2-7,12,21,31H,8-11,13H2,1H3,(H,28,29,32).
What are the key properties of 6-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-2-[1-(4-fluorophenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-2-[1-(4-fluorophenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 467.47 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-fluoro-4-methoxyphenyl)-2-hydroxyacetyl]-2-[1-(4-fluorophenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 157027665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).