3-[1-hydroxy-2-oxo-2-[4-oxo-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]ethyl]benzonitrile

C25H22N4O3 — CID 157028112

IUPAC3-[1-hydroxy-2-oxo-2-[4-oxo-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]ethyl]benzonitrile
SMILESN#Cc1cccc(C(O)C(=O)N2CCc3nc(C4(c5ccccc5)CC4)[nH]c(=O)c3C2)c1
InChIInChI=1S/C25H22N4O3/c26-14-16-5-4-6-17(13-16)21(30)23(32)29-12-9-20-19(15-29)22(31)28-24(27-20)25(10-11-25)18-7-2-1-3-8-18/h1-8,13,21,30H,9-12,15H2,(H,27,28,31)
InChIKeyVEOHQSXPJNXJHY-UHFFFAOYSA-N
MW426.48 g/mol
LogP2.34
Rot. Bonds4

About 3-[1-hydroxy-2-oxo-2-[4-oxo-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]ethyl]benzonitrile

3-[1-hydroxy-2-oxo-2-[4-oxo-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]ethyl]benzonitrile (PubChem CID 157028112) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 3-[1-hydroxy-2-oxo-2-[4-oxo-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-hydroxy-2-oxo-2-[4-oxo-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]ethyl]benzonitrile
PubChem CID157028112
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name3-[1-hydroxy-2-oxo-2-[4-oxo-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]ethyl]benzonitrile
SMILESN#Cc1cccc(C(O)C(=O)N2CCc3nc(C4(c5ccccc5)CC4)[nH]c(=O)c3C2)c1
InChIInChI=1S/C25H22N4O3/c26-14-16-5-4-6-17(13-16)21(30)23(32)29-12-9-20-19(15-29)22(31)28-24(27-20)25(10-11-25)18-7-2-1-3-8-18/h1-8,13,21,30H,9-12,15H2,(H,27,28,31)
InChIKeyVEOHQSXPJNXJHY-UHFFFAOYSA-N
XLogP2.34
TPSA110.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[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
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-[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-[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-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-[(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
2-(1-phenylcyclopropyl)-6-[(2R)-2-phenylpropanoyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157027437
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-[2-(6-chloro-2-pyridinyl)-2-hydroxyacetyl]-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157028229
2-[1-(3-bromophenyl)cyclopropyl]-6-[(2R)-2-(3-chlorophenyl)-2-hydroxyacetyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 157028001

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2-oxo-2-[4-oxo-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]ethyl]benzonitrile?
The IUPAC name of 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) is 3-[1-hydroxy-2-oxo-2-[4-oxo-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-hydroxy-2-oxo-2-[4-oxo-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]ethyl]benzonitrile?
The canonical SMILES for 3-[1-hydroxy-2-oxo-2-[4-oxo-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]ethyl]benzonitrile is N#Cc1cccc(C(O)C(=O)N2CCc3nc(C4(c5ccccc5)CC4)[nH]c(=O)c3C2)c1.
What is the InChIKey of 3-[1-hydroxy-2-oxo-2-[4-oxo-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]ethyl]benzonitrile?
The InChIKey is VEOHQSXPJNXJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c26-14-16-5-4-6-17(13-16)21(30)23(32)29-12-9-20-19(15-29)22(31)28-24(27-20)25(10-11-25)18-7-2-1-3-8-18/h1-8,13,21,30H,9-12,15H2,(H,27,28,31).
What are the key properties of 3-[1-hydroxy-2-oxo-2-[4-oxo-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]ethyl]benzonitrile?
3-[1-hydroxy-2-oxo-2-[4-oxo-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]ethyl]benzonitrile has a molecular weight of 426.48 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-2-oxo-2-[4-oxo-2-(1-phenylcyclopropyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]ethyl]benzonitrile is sourced from PubChem (CID 157028112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).