9-chloro-N-(3,5-dimethylphenyl)-7-oxido-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-7-ium-2-amine

C20H19ClN4O — CID 163796963

IUPAC9-chloro-N-(3,5-dimethylphenyl)-7-oxido-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-7-ium-2-amine
SMILESCc1cc(C)cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2[NH+]([O-])CC3)c1
InChIInChI=1S/C20H19ClN4O/c1-12-7-13(2)9-16(8-12)23-20-22-11-14-5-6-25(26)18-10-15(21)3-4-17(18)19(14)24-20/h3-4,7-11,25H,5-6H2,1-2H3,(H,22,23,24)
InChIKeyNBQMURLGGVWTFL-UHFFFAOYSA-N
MW366.85 g/mol
LogP3.73
Rot. Bonds2

About 9-chloro-N-(3,5-dimethylphenyl)-7-oxido-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-7-ium-2-amine

9-chloro-N-(3,5-dimethylphenyl)-7-oxido-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-7-ium-2-amine (PubChem CID 163796963) has the molecular formula C20H19ClN4O and a molecular weight of 366.85 g/mol. Its IUPAC name is 9-chloro-N-(3,5-dimethylphenyl)-7-oxido-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-7-ium-2-amine.

Molecular Properties

Compound Name9-chloro-N-(3,5-dimethylphenyl)-7-oxido-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-7-ium-2-amine
PubChem CID163796963
Molecular FormulaC20H19ClN4O
Molecular Weight366.85 g/mol
Exact Mass366.12
IUPAC Name9-chloro-N-(3,5-dimethylphenyl)-7-oxido-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-7-ium-2-amine
SMILESCc1cc(C)cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2[NH+]([O-])CC3)c1
InChIInChI=1S/C20H19ClN4O/c1-12-7-13(2)9-16(8-12)23-20-22-11-14-5-6-25(26)18-10-15(21)3-4-17(18)19(14)24-20/h3-4,7-11,25H,5-6H2,1-2H3,(H,22,23,24)
InChIKeyNBQMURLGGVWTFL-UHFFFAOYSA-N
XLogP3.73
TPSA65.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

9-chloro-7-(2-fluorophenyl)-N-(3-methoxy-5-methylphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 58940686
N-(3,5-dimethylphenyl)-2-methyl-2,3,4,5-tetrahydro-[1,3]thiazolo[4,5-h]quinazolin-8-amine
CID 163480567
8-methoxy-N-(4-methoxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 18918768
9-N-(3-aminopropyl)-2-N-(3-chlorophenyl)-5,6-dihydropyrido[3,4-h]quinazoline-2,9-diamine
CID 59200661
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-[(1S)-1-(4-methylphenyl)ethyl]benzamide
CID 59852173
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-propan-2-ylbenzamide
CID 59851727
9-chloro-7-(2,6-difluorophenyl)-N-(3-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-amine
CID 141204816
5-N-(2,5-dichlorophenyl)-3-N-(3,5-dimethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112963627
2-(3,5-dimethylanilino)-7,8-dihydro-6H-quinazolin-5-one
CID 665694
7-methyl-N-(3-methylphenyl)-5,6-dihydropyrido[3,4-h]quinazolin-2-amine;pentane
CID 143712249
9-chloro-2-[4-(trifluoromethoxy)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851207
4-[(9-chloro-6-oxo-5,7-dihydropyrimido[5,4-d][1]benzazepin-2-yl)amino]-N-(3-methylbutyl)benzenesulfonamide
CID 59851572

Frequently Asked Questions

What is the IUPAC name of 9-chloro-N-(3,5-dimethylphenyl)-7-oxido-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-7-ium-2-amine?
The IUPAC name of 9-chloro-N-(3,5-dimethylphenyl)-7-oxido-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-7-ium-2-amine (CID 163796963) is 9-chloro-N-(3,5-dimethylphenyl)-7-oxido-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-7-ium-2-amine.
What is the SMILES notation for 9-chloro-N-(3,5-dimethylphenyl)-7-oxido-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-7-ium-2-amine?
The canonical SMILES for 9-chloro-N-(3,5-dimethylphenyl)-7-oxido-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-7-ium-2-amine is Cc1cc(C)cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2[NH+]([O-])CC3)c1.
What is the InChIKey of 9-chloro-N-(3,5-dimethylphenyl)-7-oxido-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-7-ium-2-amine?
The InChIKey is NBQMURLGGVWTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O/c1-12-7-13(2)9-16(8-12)23-20-22-11-14-5-6-25(26)18-10-15(21)3-4-17(18)19(14)24-20/h3-4,7-11,25H,5-6H2,1-2H3,(H,22,23,24).
What are the key properties of 9-chloro-N-(3,5-dimethylphenyl)-7-oxido-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-7-ium-2-amine?
9-chloro-N-(3,5-dimethylphenyl)-7-oxido-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-7-ium-2-amine has a molecular weight of 366.85 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-N-(3,5-dimethylphenyl)-7-oxido-6,7-dihydro-5H-pyrimido[5,4-d][1]benzazepin-7-ium-2-amine is sourced from PubChem (CID 163796963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).