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

C21H17N5O3 — CID 53258699

IUPAC4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cccc(Nc3nc(=O)n(O)c4ncccc34)c2)cc1
InChIInChI=1S/C21H17N5O3/c1-22-20(27)14-9-7-13(8-10-14)15-4-2-5-16(12-15)24-18-17-6-3-11-23-19(17)26(29)21(28)25-18/h2-12,29H,1H3,(H,22,27)(H,24,25,28)
InChIKeyDAWLNNFBYFJBJX-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.80
Rot. Bonds4

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

4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-N-methylbenzamide (PubChem CID 53258699) has the molecular formula C21H17N5O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is 4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-N-methylbenzamide
PubChem CID53258699
Molecular FormulaC21H17N5O3
Molecular Weight387.40 g/mol
Exact Mass387.13
IUPAC Name4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2cccc(Nc3nc(=O)n(O)c4ncccc34)c2)cc1
InChIInChI=1S/C21H17N5O3/c1-22-20(27)14-9-7-13(8-10-14)15-4-2-5-16(12-15)24-18-17-6-3-11-23-19(17)26(29)21(28)25-18/h2-12,29H,1H3,(H,22,27)(H,24,25,28)
InChIKeyDAWLNNFBYFJBJX-UHFFFAOYSA-N
XLogP2.80
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.80
H-Bond Donors ≤ 53
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]benzonitrile
CID 67253258
1-hydroxy-4-[3-[3-(trifluoromethyl)phenyl]anilino]pyrido[2,3-d]pyrimidin-2-one
CID 154366196
1-hydroxy-4-[3-(5-methoxy-3-pyridinyl)anilino]pyrido[2,3-d]pyrimidin-2-one
CID 154344900
4-[3-[[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]-N-phenylbenzamide
CID 67253188
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
4-[4-(dimethylamino)anilino]-1-hydroxypyrido[2,3-d]pyrimidin-2-one
CID 154079085
4-[4-(furan-2-yl)anilino]-1-hydroxypyrido[2,3-d]pyrimidin-2-one
CID 91664428
2-[4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]triazol-1-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 134815319
1-hydroxy-4-[(3-pyridin-4-ylphenyl)methylamino]pyrido[2,3-d]pyrimidin-2-one
CID 67251968
ethyl 3-[3-[[1-(2-methylpropoxy)-2-oxopyrido[2,3-d]pyrimidin-4-yl]amino]phenyl]benzoate
CID 123645844
4-[2-(aminomethyl)anilino]-1-hydroxypyrido[2,3-d]pyrimidin-2-one
CID 154079084

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-N-methylbenzamide?
The IUPAC name of 4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-N-methylbenzamide (CID 53258699) is 4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-N-methylbenzamide.
What is the SMILES notation for 4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-N-methylbenzamide?
The canonical SMILES for 4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-N-methylbenzamide is CNC(=O)c1ccc(-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]-N-methylbenzamide?
The InChIKey is DAWLNNFBYFJBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O3/c1-22-20(27)14-9-7-13(8-10-14)15-4-2-5-16(12-15)24-18-17-6-3-11-23-19(17)26(29)21(28)25-18/h2-12,29H,1H3,(H,22,27)(H,24,25,28).
What are the key properties of 4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-N-methylbenzamide?
4-[3-[(1-hydroxy-2-oxopyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]-N-methylbenzamide has a molecular weight of 387.40 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 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]-N-methylbenzamide is sourced from PubChem (CID 53258699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).