4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide

C19H14ClN5O2 — CID 56946693

IUPAC4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
SMILESNC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1
InChIInChI=1S/C19H14ClN5O2/c20-12-3-6-14-15(8-12)24-16(26)7-11-9-22-19(25-17(11)14)23-13-4-1-10(2-5-13)18(21)27/h1-6,8-9H,7H2,(H2,21,27)(H,24,26)(H,22,23,25)
InChIKeyRJHLEBPOYFKDRY-UHFFFAOYSA-N
MW379.81 g/mol
LogP3.13
Rot. Bonds3

About 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide

4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide (PubChem CID 56946693) has the molecular formula C19H14ClN5O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide.

Molecular Properties

Compound Name4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
PubChem CID56946693
Molecular FormulaC19H14ClN5O2
Molecular Weight379.81 g/mol
Exact Mass379.08
IUPAC Name4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide
SMILESNC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1
InChIInChI=1S/C19H14ClN5O2/c20-12-3-6-14-15(8-12)24-16(26)7-11-9-22-19(25-17(11)14)23-13-4-1-10(2-5-13)18(21)27/h1-6,8-9H,7H2,(H2,21,27)(H,24,26)(H,22,23,25)
InChIKeyRJHLEBPOYFKDRY-UHFFFAOYSA-N
XLogP3.13
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The IUPAC name of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide (CID 56946693) is 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide.
What is the SMILES notation for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The canonical SMILES for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide is NC(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1.
What is the InChIKey of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
The InChIKey is RJHLEBPOYFKDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2/c20-12-3-6-14-15(8-12)24-16(26)7-11-9-22-19(25-17(11)14)23-13-4-1-10(2-5-13)18(21)27/h1-6,8-9H,7H2,(H2,21,27)(H,24,26)(H,22,23,25).
What are the key properties of 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide?
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide has a molecular weight of 379.81 g/mol, XLogP of 3.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]benzamide is sourced from PubChem (CID 56946693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).