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

C21H15N5O2 — CID 123877756

IUPAC3-[3-[[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(CNc3nc(=O)n(O)c4ncccc34)c2)c1
InChIInChI=1S/C21H15N5O2/c22-12-14-4-1-6-16(10-14)17-7-2-5-15(11-17)13-24-19-18-8-3-9-23-20(18)26(28)21(27)25-19/h1-11,28H,13H2,(H,24,25,27)
InChIKeyUYHXSQVXYQWAIN-UHFFFAOYSA-N
MW369.38 g/mol
LogP3.18
Rot. Bonds4

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

3-[3-[[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzonitrile (PubChem CID 123877756) has the molecular formula C21H15N5O2 and a molecular weight of 369.38 g/mol. Its IUPAC name is 3-[3-[[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzonitrile
PubChem CID123877756
Molecular FormulaC21H15N5O2
Molecular Weight369.38 g/mol
Exact Mass369.12
IUPAC Name3-[3-[[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2cccc(CNc3nc(=O)n(O)c4ncccc34)c2)c1
InChIInChI=1S/C21H15N5O2/c22-12-14-4-1-6-16(10-14)17-7-2-5-15(11-17)13-24-19-18-8-3-9-23-20(18)26(28)21(27)25-19/h1-11,28H,13H2,(H,24,25,27)
InChIKeyUYHXSQVXYQWAIN-UHFFFAOYSA-N
XLogP3.18
TPSA103.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 53.18
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

1-hydroxy-4-[(3-pyridin-4-ylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-one
CID 67251968
4-[3-[[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]-N-phenylbenzamide
CID 67253188
4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]benzonitrile
CID 67253258
1-hydroxy-4-(thiophen-2-ylmethylamino)pyrido[2,3-d]pyrimidin-2-one;hydrobromide
CID 53257879
4-[(3-pyridin-3-ylphenyl)methylamino]-1H-pyrido[2,3-d]pyrimidin-2-one
CID 123653745
4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-N-methylbenzamide
CID 53258699
3-[4-(pyridin-3-ylmethylamino)quinazolin-6-yl]benzonitrile
CID 3235560
1-hydroxy-4-[3-(5-methoxy-3-pyridinyl)anilino]pyrido[2,3-d]pyrimidin-2-one
CID 154344900
4-[2-(aminomethyl)anilino]-1-hydroxypyrido[2,3-d]pyrimidin-2-one
CID 154079084
3-[[3-(methylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]methyl]benzonitrile
CID 66412370
1-hydroxy-4-(4-thiophen-2-ylanilino)pyrido[2,3-d]pyrimidin-2-one
CID 91664430
2-[(3-cyanophenyl)methylamino]-3-fluoropyridine-4-carboxylic acid
CID 105382240

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzonitrile (CID 123877756) is 3-[3-[[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzonitrile is N#Cc1cccc(-c2cccc(CNc3nc(=O)n(O)c4ncccc34)c2)c1.
What is the InChIKey of 3-[3-[[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzonitrile?
The InChIKey is UYHXSQVXYQWAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O2/c22-12-14-4-1-6-16(10-14)17-7-2-5-15(11-17)13-24-19-18-8-3-9-23-20(18)26(28)21(27)25-19/h1-11,28H,13H2,(H,24,25,27).
What are the key properties of 3-[3-[[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzonitrile?
3-[3-[[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzonitrile has a molecular weight of 369.38 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]benzonitrile is sourced from PubChem (CID 123877756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).