4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzonitrile

C20H13N5O2 — CID 67253258

IUPAC4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(Nc3nc(=O)n(O)c4ncccc34)c2)cc1
InChIInChI=1S/C20H13N5O2/c21-12-13-6-8-14(9-7-13)15-3-1-4-16(11-15)23-18-17-5-2-10-22-19(17)25(27)20(26)24-18/h1-11,27H,(H,23,24,26)
InChIKeyPFIVIHWLUPGCMF-UHFFFAOYSA-N
MW355.36 g/mol
LogP3.31
Rot. Bonds3

About 4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzonitrile

4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzonitrile (PubChem CID 67253258) has the molecular formula C20H13N5O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzonitrile
PubChem CID67253258
Molecular FormulaC20H13N5O2
Molecular Weight355.36 g/mol
Exact Mass355.11
IUPAC Name4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(Nc3nc(=O)n(O)c4ncccc34)c2)cc1
InChIInChI=1S/C20H13N5O2/c21-12-13-6-8-14(9-7-13)15-3-1-4-16(11-15)23-18-17-5-2-10-22-19(17)25(27)20(26)24-18/h1-11,27H,(H,23,24,26)
InChIKeyPFIVIHWLUPGCMF-UHFFFAOYSA-N
XLogP3.31
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-N-methylbenzamide
CID 53258699
1-hydroxy-4-[3-[3-(trifluoromethyl)phenyl]anilino]pyrido[2,3-d]pyrimidin-2-one
CID 154366196
3-[3-[[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzonitrile
CID 123877756
1-hydroxy-4-[3-(2-methyl-3,4-dihydro-2H-azepin-6-yl)anilino]pyrido[2,3-d]pyrimidin-2-one
CID 123359644
1-hydroxy-4-(4-thiophen-2-ylanilino)pyrido[2,3-d]pyrimidin-2-one
CID 91664430
1-hydroxy-4-[(3-pyridin-4-ylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-one
CID 67251968
4-[4-(dimethylamino)anilino]-1-hydroxypyrido[2,3-d]pyrimidin-2-one
CID 154079085
4-[3-[[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]-N-phenylbenzamide
CID 67253188
4-[2-(aminomethyl)anilino]-1-hydroxypyrido[2,3-d]pyrimidin-2-one
CID 154079084
ethyl 3-[3-[[1-(2-methylpropoxy)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]benzoate
CID 123645844
1-hydroxy-4-(thiophen-2-ylmethylamino)pyrido[2,3-d]pyrimidin-2-one;hydrobromide
CID 53257879
3-[[7-(4-fluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]amino]benzonitrile
CID 71274262

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzonitrile?
The IUPAC name of 4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzonitrile (CID 67253258) is 4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(Nc3nc(=O)n(O)c4ncccc34)c2)cc1.
What is the InChIKey of 4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzonitrile?
The InChIKey is PFIVIHWLUPGCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5O2/c21-12-13-6-8-14(9-7-13)15-3-1-4-16(11-15)23-18-17-5-2-10-22-19(17)25(27)20(26)24-18/h1-11,27H,(H,23,24,26).
What are the key properties of 4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzonitrile?
4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzonitrile has a molecular weight of 355.36 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzonitrile is sourced from PubChem (CID 67253258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).