2-[4-(3-aminopropyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

C21H20ClN5O — CID 56946691

IUPAC2-[4-(3-aminopropyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESNCCCc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1
InChIInChI=1S/C21H20ClN5O/c22-15-5-8-17-18(11-15)26-19(28)10-14-12-24-21(27-20(14)17)25-16-6-3-13(4-7-16)2-1-9-23/h3-8,11-12H,1-2,9-10,23H2,(H,26,28)(H,24,25,27)
InChIKeyZBKQJJYTVPHYDN-UHFFFAOYSA-N
MW393.88 g/mol
LogP3.93
Rot. Bonds5

About 2-[4-(3-aminopropyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one

2-[4-(3-aminopropyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 56946691) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 2-[4-(3-aminopropyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name2-[4-(3-aminopropyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID56946691
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name2-[4-(3-aminopropyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESNCCCc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1
InChIInChI=1S/C21H20ClN5O/c22-15-5-8-17-18(11-15)26-19(28)10-14-12-24-21(27-20(14)17)25-16-6-3-13(4-7-16)2-1-9-23/h3-8,11-12H,1-2,9-10,23H2,(H,26,28)(H,24,25,27)
InChIKeyZBKQJJYTVPHYDN-UHFFFAOYSA-N
XLogP3.93
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminopropyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 2-[4-(3-aminopropyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 56946691) is 2-[4-(3-aminopropyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 2-[4-(3-aminopropyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 2-[4-(3-aminopropyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is NCCCc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)cc1.
What is the InChIKey of 2-[4-(3-aminopropyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is ZBKQJJYTVPHYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c22-15-5-8-17-18(11-15)26-19(28)10-14-12-24-21(27-20(14)17)25-16-6-3-13(4-7-16)2-1-9-23/h3-8,11-12H,1-2,9-10,23H2,(H,26,28)(H,24,25,27).
What are the key properties of 2-[4-(3-aminopropyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
2-[4-(3-aminopropyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 393.88 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminopropyl)anilino]-9-chloro-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 56946691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).