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

C24H23ClF3N5S — CID 56945175

IUPAC9-chloro-2-[5-[3-(dimethylamino)propyl]-2-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
SMILESCN(C)CCCc1ccc(C(F)(F)F)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIInChI=1S/C24H23ClF3N5S/c1-33(2)9-3-4-14-5-8-18(24(26,27)28)20(10-14)31-23-29-13-15-11-21(34)30-19-12-16(25)6-7-17(19)22(15)32-23/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,30,34)(H,29,31,32)
InChIKeyIHOWKSDIGLFLPH-UHFFFAOYSA-N
MW506.00 g/mol
LogP6.35
Rot. Bonds6

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

9-chloro-2-[5-[3-(dimethylamino)propyl]-2-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (PubChem CID 56945175) has the molecular formula C24H23ClF3N5S and a molecular weight of 506.00 g/mol. Its IUPAC name is 9-chloro-2-[5-[3-(dimethylamino)propyl]-2-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.

Molecular Properties

Compound Name9-chloro-2-[5-[3-(dimethylamino)propyl]-2-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
PubChem CID56945175
Molecular FormulaC24H23ClF3N5S
Molecular Weight506.00 g/mol
Exact Mass505.13
IUPAC Name9-chloro-2-[5-[3-(dimethylamino)propyl]-2-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione
SMILESCN(C)CCCc1ccc(C(F)(F)F)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1
InChIInChI=1S/C24H23ClF3N5S/c1-33(2)9-3-4-14-5-8-18(24(26,27)28)20(10-14)31-23-29-13-15-11-21(34)30-19-12-16(25)6-7-17(19)22(15)32-23/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,30,34)(H,29,31,32)
InChIKeyIHOWKSDIGLFLPH-UHFFFAOYSA-N
XLogP6.35
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.00
LogP ≤ 56.35
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

Mln0905
CID 46235922
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-[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

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2-[5-[3-(dimethylamino)propyl]-2-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The IUPAC name of 9-chloro-2-[5-[3-(dimethylamino)propyl]-2-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione (CID 56945175) is 9-chloro-2-[5-[3-(dimethylamino)propyl]-2-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione.
What is the SMILES notation for 9-chloro-2-[5-[3-(dimethylamino)propyl]-2-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The canonical SMILES for 9-chloro-2-[5-[3-(dimethylamino)propyl]-2-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is CN(C)CCCc1ccc(C(F)(F)F)c(Nc2ncc3c(n2)-c2ccc(Cl)cc2NC(=S)C3)c1.
What is the InChIKey of 9-chloro-2-[5-[3-(dimethylamino)propyl]-2-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
The InChIKey is IHOWKSDIGLFLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5S/c1-33(2)9-3-4-14-5-8-18(24(26,27)28)20(10-14)31-23-29-13-15-11-21(34)30-19-12-16(25)6-7-17(19)22(15)32-23/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H,30,34)(H,29,31,32).
What are the key properties of 9-chloro-2-[5-[3-(dimethylamino)propyl]-2-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione?
9-chloro-2-[5-[3-(dimethylamino)propyl]-2-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione has a molecular weight of 506.00 g/mol, XLogP of 6.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2-[5-[3-(dimethylamino)propyl]-2-(trifluoromethyl)anilino]-5,7-dihydropyrimido[5,4-d][1]benzazepine-6-thione is sourced from PubChem (CID 56945175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).