6-[2-[3-(2,5-difluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C30H25F2N3O3 — CID 157027380

IUPAC6-[2-[3-(2,5-difluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=C(C(O)c1cccc(-c2cc(F)ccc2F)c1)N1CCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C30H25F2N3O3/c31-21-9-10-24(32)22(16-21)18-5-4-6-19(15-18)26(36)28(38)35-14-11-25-23(17-35)27(37)34-29(33-25)30(12-13-30)20-7-2-1-3-8-20/h1-10,15-16,26,36H,11-14,17H2,(H,33,34,37)
InChIKeyCQZOKPFWOPLHOW-UHFFFAOYSA-N
MW513.54 g/mol
LogP4.41
Rot. Bonds5

About 6-[2-[3-(2,5-difluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[2-[3-(2,5-difluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 157027380) has the molecular formula C30H25F2N3O3 and a molecular weight of 513.54 g/mol. Its IUPAC name is 6-[2-[3-(2,5-difluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-[3-(2,5-difluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID157027380
Molecular FormulaC30H25F2N3O3
Molecular Weight513.54 g/mol
Exact Mass513.19
IUPAC Name6-[2-[3-(2,5-difluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=C(C(O)c1cccc(-c2cc(F)ccc2F)c1)N1CCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1
InChIInChI=1S/C30H25F2N3O3/c31-21-9-10-24(32)22(16-21)18-5-4-6-19(15-18)26(36)28(38)35-14-11-25-23(17-35)27(37)34-29(33-25)30(12-13-30)20-7-2-1-3-8-20/h1-10,15-16,26,36H,11-14,17H2,(H,33,34,37)
InChIKeyCQZOKPFWOPLHOW-UHFFFAOYSA-N
XLogP4.41
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-[3-(3-chloro-5-fluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157028070
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-[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-chlorophenyl)-2-hydroxyacetyl]-2-[1-(4-phenylphenyl)cyclopropyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157028093
6-[2-hydroxy-2-[3-[3-(trifluoromethylsulfanyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157028090
6-[2-[3-(4-chlorophenyl)phenyl]-2-hydroxyacetyl]-2-[1-(3-fluorophenyl)cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157027617
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
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-[2-hydroxy-2-[3-[3-hydroxy-5-(trifluoromethyl)phenyl]phenyl]acetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157028150
6-[2-[5-(3-chlorophenyl)-3-pyridinyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027305
6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-2-[1-[3-(4-fluorophenyl)phenyl]cyclopropyl]-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepin-4-one
CID 157028181

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(2,5-difluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 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) is 6-[2-[3-(2,5-difluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[2-[3-(2,5-difluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[2-[3-(2,5-difluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=C(C(O)c1cccc(-c2cc(F)ccc2F)c1)N1CCc2nc(C3(c4ccccc4)CC3)[nH]c(=O)c2C1.
What is the InChIKey of 6-[2-[3-(2,5-difluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CQZOKPFWOPLHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F2N3O3/c31-21-9-10-24(32)22(16-21)18-5-4-6-19(15-18)26(36)28(38)35-14-11-25-23(17-35)27(37)34-29(33-25)30(12-13-30)20-7-2-1-3-8-20/h1-10,15-16,26,36H,11-14,17H2,(H,33,34,37).
What are the key properties of 6-[2-[3-(2,5-difluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[2-[3-(2,5-difluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 513.54 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(2,5-difluorophenyl)phenyl]-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 157027380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).