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

C23H23Cl2N5S — CID 56945172

IUPAC9-chloro-2-[2-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
SMILESCN(C)CCCc1ccc(Cl)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIInChI=1S/C23H23Cl2N5S/c1-30(2)9-3-4-14-5-8-18(25)20(10-14)28-23-26-13-15-11-21(31)27-19-12-16(24)6-7-17(19)22(15)29-23/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,27,31)(H,26,28,29)
InChIKeyGGHUWFIXZDQNHR-UHFFFAOYSA-N
MW472.45 g/mol
LogP5.98
Rot. Bonds6

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

9-chloro-2-[2-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 56945172) has the molecular formula C23H23Cl2N5S and a molecular weight of 472.45 g/mol. Its IUPAC name is 9-chloro-2-[2-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

Compound Name9-chloro-2-[2-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
PubChem CID56945172
Molecular FormulaC23H23Cl2N5S
Molecular Weight472.45 g/mol
Exact Mass471.11
IUPAC Name9-chloro-2-[2-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
SMILESCN(C)CCCc1ccc(Cl)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIInChI=1S/C23H23Cl2N5S/c1-30(2)9-3-4-14-5-8-18(25)20(10-14)28-23-26-13-15-11-21(31)27-19-12-16(24)6-7-17(19)22(15)29-23/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,27,31)(H,26,28,29)
InChIKeyGGHUWFIXZDQNHR-UHFFFAOYSA-N
XLogP5.98
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.45
LogP ≤ 55.98
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-[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-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
CID 56945277
9-Chloro-2-[3-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 56946800
N'-[3-[2-(3-chloroanilino)pyrimidin-4-yl]phenyl]ethane-1,2-diamine
CID 24862937
N-(3-Chlorophenyl)-4-[3-(1-piperidinyl)phenyl]-2-pyrimidinamine
CID 44453707
9-Chloro-2-[5-[3-(dimethylamino)propyl]-2-methylanilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
CID 56945171
9-Chloro-2-[5-[3-(dimethylamino)propyl]-2-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
CID 56945175

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[2-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The IUPAC name of 9-chloro-2-[2-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 56945172) is 9-chloro-2-[2-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.
What is the SMILES notation for 9-chloro-2-[2-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The canonical SMILES for 9-chloro-2-[2-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is CN(C)CCCc1ccc(Cl)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1.
What is the InChIKey of 9-chloro-2-[2-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The InChIKey is GGHUWFIXZDQNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N5S/c1-30(2)9-3-4-14-5-8-18(25)20(10-14)28-23-26-13-15-11-21(31)27-19-12-16(24)6-7-17(19)22(15)29-23/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,27,31)(H,26,28,29).
What are the key properties of 9-chloro-2-[2-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
9-chloro-2-[2-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 472.45 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[2-chloro-5-[3-(dimethylamino)propyl]anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 56945172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).