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

C23H24ClN5O — CID 56946800

IUPAC9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCN(C)CCCc1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)c1
InChIInChI=1S/C23H24ClN5O/c1-29(2)10-4-6-15-5-3-7-18(11-15)26-23-25-14-16-12-21(30)27-20-13-17(24)8-9-19(20)22(16)28-23/h3,5,7-9,11,13-14H,4,6,10,12H2,1-2H3,(H,27,30)(H,25,26,28)
InChIKeyUUDBSVCJXTXMCE-UHFFFAOYSA-N
MW421.93 g/mol
LogP4.53
Rot. Bonds6

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

9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (PubChem CID 56946800) has the molecular formula C23H24ClN5O and a molecular weight of 421.93 g/mol. Its IUPAC name is 9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.

Molecular Properties

Compound Name9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
PubChem CID56946800
Molecular FormulaC23H24ClN5O
Molecular Weight421.93 g/mol
Exact Mass421.17
IUPAC Name9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
SMILESCN(C)CCCc1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)c1
InChIInChI=1S/C23H24ClN5O/c1-29(2)10-4-6-15-5-3-7-18(11-15)26-23-25-14-16-12-21(30)27-20-13-17(24)8-9-19(20)22(16)28-23/h3,5,7-9,11,13-14H,4,6,10,12H2,1-2H3,(H,27,30)(H,25,26,28)
InChIKeyUUDBSVCJXTXMCE-UHFFFAOYSA-N
XLogP4.53
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.93
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-N'-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 2819603
2-chloro-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
CID 2819595
3-({4-[(5-Chloro-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138022
9-Chloro-2-[2-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
CID 56945172
9-Chloro-2-[3-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
CID 56945271
4-Chloro-N-[4-methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-phenyl]-benzamide
CID 9953676
6-(2,6-dichlorophenyl)-2-(3-ethylphenylamino)-8-methylpyrido[2,3-d]pyrimidin-7(8H)-one
CID 10071040
1-(4-Chlorophenyl)-3-[3-(2-pyrrolidin-1-ylpyrimidin-4-yl)phenyl]urea
CID 11581960
2-[5-Chloro-2-(1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-7-ylamino)-pyrimidin-4-ylamino]-N-methyl-benzamide
CID 24779728
2-[5-Chloro-2-(1-methyl-2-oxo-2,3,4,5-tetrahydro-1h-benzo[b]azepin-7-ylamino)-pyrimidin-4-ylamino]-benzamide
CID 25157323
2-Anilino-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepin-6-one
CID 45379344
2-(4-Iodoanilino)-5,7-dihydro-6H-pyrimido[5,4-d][1]benzazepin-6-one
CID 45379345

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The IUPAC name of 9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one (CID 56946800) is 9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one.
What is the SMILES notation for 9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The canonical SMILES for 9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is CN(C)CCCc1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=O)C3)c1.
What is the InChIKey of 9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
The InChIKey is UUDBSVCJXTXMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O/c1-29(2)10-4-6-15-5-3-7-18(11-15)26-23-25-14-16-12-21(30)27-20-13-17(24)8-9-19(20)22(16)28-23/h3,5,7-9,11,13-14H,4,6,10,12H2,1-2H3,(H,27,30)(H,25,26,28).
What are the key properties of 9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one?
9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one has a molecular weight of 421.93 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one is sourced from PubChem (CID 56946800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).