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

C23H24ClN5S — CID 56945277

IUPAC9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
SMILESCN(C)CCCc1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIInChI=1S/C23H24ClN5S/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)
InChIKeyQUFVOKRHVJFMNM-UHFFFAOYSA-N
MW438.00 g/mol
LogP5.33
Rot. Bonds6

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

9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 56945277) has the molecular formula C23H24ClN5S and a molecular weight of 438.00 g/mol. Its IUPAC name is 9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

Compound Name9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
PubChem CID56945277
Molecular FormulaC23H24ClN5S
Molecular Weight438.00 g/mol
Exact Mass437.14
IUPAC Name9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
SMILESCN(C)CCCc1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIInChI=1S/C23H24ClN5S/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)
InChIKeyQUFVOKRHVJFMNM-UHFFFAOYSA-N
XLogP5.33
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.00
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3-chlorophenyl)-4-[3-(piperazin-1-yl)phenyl]pyrimidin-2-amine
CID 44453784
9-Chloro-2-({5-[3-(Dimethylamino)propyl]-2-Methylpyridin-3-Yl}amino)-5,7-Dihydro-6h-Pyrimido[5,4-D][1]benzazepine-6-Thione
CID 46233889
9-Chloro-2-[[5-[3-(dimethylamino)propyl]-3-pyridinyl]amino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
CID 46235770
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
9-Chloro-2-[3-[3-(dimethylamino)propyl]-4-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
CID 56945274
4-(3-Aminophenyl)-N-(3-chlorophenyl)-2-pyrimidinamine
CID 44453733
9-Chloro-2-phenylamino-5H,7H-benzo[b]pyrimido[4,5-d]azepin-6-one
CID 56946585
9-Chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 56946800
4-(3-chlorophenyl)-5-methyl-N-(4-((4-methylpiperazin-1-yl)methyl)phenyl)pyrimidin-2-amine
CID 66576789
N-benzyl-N'-(5-chloro-2-methylphenyl)-N-(pyridin-3-ylmethyl)thiourea
CID 3600302
N-[5-[6-(3-chloroanilino)-4-pyrimidinyl]-2-pyridinyl]-N',N'-dimethylpropane-1,3-diamine
CID 16746151

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The IUPAC name of 9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 56945277) is 9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.
What is the SMILES notation for 9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The canonical SMILES for 9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is CN(C)CCCc1cccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1.
What is the InChIKey of 9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The InChIKey is QUFVOKRHVJFMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5S/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]benzazepine-6-thione?
9-chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 438.00 g/mol, XLogP of 5.33, 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]benzazepine-6-thione is sourced from PubChem (CID 56945277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).