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

C20H18ClN5O3 — CID 59851867

IUPAC5-amino-9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3N)cc1OC
InChIInChI=1S/C20H18ClN5O3/c1-28-15-6-4-11(8-16(15)29-2)24-20-23-9-13-17(22)19(27)25-14-7-10(21)3-5-12(14)18(13)26-20/h3-9,17H,22H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyMTENMTDJFVWWSK-UHFFFAOYSA-N
MW411.85 g/mol
LogP3.51
Rot. Bonds4

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

5-amino-9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 59851867) has the molecular formula C20H18ClN5O3 and a molecular weight of 411.85 g/mol. Its IUPAC name is 5-amino-9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name5-amino-9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID59851867
Molecular FormulaC20H18ClN5O3
Molecular Weight411.85 g/mol
Exact Mass411.11
IUPAC Name5-amino-9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCOc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3N)cc1OC
InChIInChI=1S/C20H18ClN5O3/c1-28-15-6-4-11(8-16(15)29-2)24-20-23-9-13-17(22)19(27)25-14-7-10(21)3-5-12(14)18(13)26-20/h3-9,17H,22H2,1-2H3,(H,25,27)(H,23,24,26)
InChIKeyMTENMTDJFVWWSK-UHFFFAOYSA-N
XLogP3.51
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-aminocyclohexyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide
CID 59851587
N-(2-aminoethyl)-2-(3,4-dimethoxyanilino)-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepine-9-carboxamide
CID 59851217
9-(3-aminoprop-1-ynyl)-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one;hydrochloride
CID 66935263
(3R,4E)-8-chloro-4-ethylidene-3-methyl-1H-1-benzazepine-2,5-dione;4-[[(5R)-9-chloro-5-methyl-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl]amino]benzoic acid;4-(diaminomethylideneamino)benzoic acid;neon
CID 158989350
9-chloro-2-[3-[3-(dimethylamino)propyl]-4-methoxyanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
CID 56945273
2-(3,4-dimethoxyanilino)-9-(piperazine-1-carbonyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851215
5-chloro-N-(3,4-dimethoxyphenyl)pyridin-2-amine
CID 66218090
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-propan-2-ylbenzamide
CID 59851727
2-(4-chloroanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-5-carboxamide
CID 109268889
2-N-(3-chlorophenyl)-4-N-(3,4-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112903721
2-(3-fluoro-4-methoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851961
9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851207

Frequently Asked Questions

What is the IUPAC name of 5-amino-9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 5-amino-9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 59851867) is 5-amino-9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 5-amino-9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 5-amino-9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is COc1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3N)cc1OC.
What is the InChIKey of 5-amino-9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is MTENMTDJFVWWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3/c1-28-15-6-4-11(8-16(15)29-2)24-20-23-9-13-17(22)19(27)25-14-7-10(21)3-5-12(14)18(13)26-20/h3-9,17H,22H2,1-2H3,(H,25,27)(H,23,24,26).
What are the key properties of 5-amino-9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
5-amino-9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 411.85 g/mol, XLogP of 3.51, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-9-chloro-2-(3,4-dimethoxyanilino)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 59851867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).