2-anilino-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C18H13ClN4O — CID 56946585

IUPAC2-anilino-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccccc3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C18H13ClN4O/c19-12-6-7-14-15(9-12)22-16(24)8-11-10-20-18(23-17(11)14)21-13-4-2-1-3-5-13/h1-7,9-10H,8H2,(H,22,24)(H,20,21,23)
InChIKeyXSRLXZQQNLRBRR-UHFFFAOYSA-N
MW336.78 g/mol
LogP4.04
Rot. Bonds2

About 2-anilino-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-anilino-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 56946585) has the molecular formula C18H13ClN4O and a molecular weight of 336.78 g/mol. Its IUPAC name is 2-anilino-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-anilino-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID56946585
Molecular FormulaC18H13ClN4O
Molecular Weight336.78 g/mol
Exact Mass336.08
IUPAC Name2-anilino-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESO=C1Cc2cnc(Nc3ccccc3)nc2-c2ccc(Cl)cc2N1
InChIInChI=1S/C18H13ClN4O/c19-12-6-7-14-15(9-12)22-16(24)8-11-10-20-18(23-17(11)14)21-13-4-2-1-3-5-13/h1-7,9-10H,8H2,(H,22,24)(H,20,21,23)
InChIKeyXSRLXZQQNLRBRR-UHFFFAOYSA-N
XLogP4.04
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-anilino-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 56946585) is 2-anilino-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-anilino-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-anilino-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is O=C1Cc2cnc(Nc3ccccc3)nc2-c2ccc(Cl)cc2N1.
What is the InChIKey of 2-anilino-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is XSRLXZQQNLRBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O/c19-12-6-7-14-15(9-12)22-16(24)8-11-10-20-18(23-17(11)14)21-13-4-2-1-3-5-13/h1-7,9-10H,8H2,(H,22,24)(H,20,21,23).
What are the key properties of 2-anilino-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-anilino-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 336.78 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 56946585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).