1-hydroxy-4-[3-(2-methyl-3,4-dihydro-2H-azepin-6-yl)anilino]pyrido[2,3-d]pyrimidin-2-one

C20H19N5O2 — CID 123359644

IUPAC1-hydroxy-4-[3-(2-methyl-3,4-dihydro-2H-azepin-6-yl)anilino]pyrido[2,3-d]pyrimidin-2-one
SMILESCC1CCC=C(c2cccc(Nc3nc(=O)n(O)c4ncccc34)c2)C=N1
InChIInChI=1S/C20H19N5O2/c1-13-5-2-7-15(12-22-13)14-6-3-8-16(11-14)23-18-17-9-4-10-21-19(17)25(27)20(26)24-18/h3-4,6-13,27H,2,5H2,1H3,(H,23,24,26)
InChIKeyCOVRMOSKADAEJX-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.41
Rot. Bonds3

About 1-hydroxy-4-[3-(2-methyl-3,4-dihydro-2H-azepin-6-yl)anilino]pyrido[2,3-d]pyrimidin-2-one

1-hydroxy-4-[3-(2-methyl-3,4-dihydro-2H-azepin-6-yl)anilino]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 123359644) has the molecular formula C20H19N5O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 1-hydroxy-4-[3-(2-methyl-3,4-dihydro-2H-azepin-6-yl)anilino]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-hydroxy-4-[3-(2-methyl-3,4-dihydro-2H-azepin-6-yl)anilino]pyrido[2,3-d]pyrimidin-2-one
PubChem CID123359644
Molecular FormulaC20H19N5O2
Molecular Weight361.41 g/mol
Exact Mass361.15
IUPAC Name1-hydroxy-4-[3-(2-methyl-3,4-dihydro-2H-azepin-6-yl)anilino]pyrido[2,3-d]pyrimidin-2-one
SMILESCC1CCC=C(c2cccc(Nc3nc(=O)n(O)c4ncccc34)c2)C=N1
InChIInChI=1S/C20H19N5O2/c1-13-5-2-7-15(12-22-13)14-6-3-8-16(11-14)23-18-17-9-4-10-21-19(17)25(27)20(26)24-18/h3-4,6-13,27H,2,5H2,1H3,(H,23,24,26)
InChIKeyCOVRMOSKADAEJX-UHFFFAOYSA-N
XLogP3.41
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.41
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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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-[3-(2-methyl-3,4-dihydro-2H-azepin-6-yl)anilino]pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-hydroxy-4-[3-(2-methyl-3,4-dihydro-2H-azepin-6-yl)anilino]pyrido[2,3-d]pyrimidin-2-one (CID 123359644) is 1-hydroxy-4-[3-(2-methyl-3,4-dihydro-2H-azepin-6-yl)anilino]pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-hydroxy-4-[3-(2-methyl-3,4-dihydro-2H-azepin-6-yl)anilino]pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-hydroxy-4-[3-(2-methyl-3,4-dihydro-2H-azepin-6-yl)anilino]pyrido[2,3-d]pyrimidin-2-one is CC1CCC=C(c2cccc(Nc3nc(=O)n(O)c4ncccc34)c2)C=N1.
What is the InChIKey of 1-hydroxy-4-[3-(2-methyl-3,4-dihydro-2H-azepin-6-yl)anilino]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is COVRMOSKADAEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O2/c1-13-5-2-7-15(12-22-13)14-6-3-8-16(11-14)23-18-17-9-4-10-21-19(17)25(27)20(26)24-18/h3-4,6-13,27H,2,5H2,1H3,(H,23,24,26).
What are the key properties of 1-hydroxy-4-[3-(2-methyl-3,4-dihydro-2H-azepin-6-yl)anilino]pyrido[2,3-d]pyrimidin-2-one?
1-hydroxy-4-[3-(2-methyl-3,4-dihydro-2H-azepin-6-yl)anilino]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 361.41 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-[3-(2-methyl-3,4-dihydro-2H-azepin-6-yl)anilino]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 123359644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).