(8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride

C21H20Cl3N3S — CID 6474998

IUPAC(8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride
SMILESCN1CC2=C(NC(=S)NC2c2ccccc2Cl)/C(=C\c2ccccc2Cl)C1.Cl
InChIInChI=1S/C21H19Cl2N3S.ClH/c1-26-11-14(10-13-6-2-4-8-17(13)22)19-16(12-26)20(25-21(27)24-19)15-7-3-5-9-18(15)23;/h2-10,20H,11-12H2,1H3,(H2,24,25,27);1H/b14-10-;
InChIKeyUSZHGDCXYCZTFP-DZOOLQPHSA-N
MW452.84 g/mol
LogP5.22
Rot. Bonds2

About (8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride

(8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride (PubChem CID 6474998) has the molecular formula C21H20Cl3N3S and a molecular weight of 452.84 g/mol. Its IUPAC name is (8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride.

Molecular Properties

Compound Name(8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride
PubChem CID6474998
Molecular FormulaC21H20Cl3N3S
Molecular Weight452.84 g/mol
Exact Mass451.04
IUPAC Name(8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride
SMILESCN1CC2=C(NC(=S)NC2c2ccccc2Cl)/C(=C\c2ccccc2Cl)C1.Cl
InChIInChI=1S/C21H19Cl2N3S.ClH/c1-26-11-14(10-13-6-2-4-8-17(13)22)19-16(12-26)20(25-21(27)24-19)15-7-3-5-9-18(15)23;/h2-10,20H,11-12H2,1H3,(H2,24,25,27);1H/b14-10-;
InChIKeyUSZHGDCXYCZTFP-DZOOLQPHSA-N
XLogP5.22
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.84
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride?
The IUPAC name of (8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride (CID 6474998) is (8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride.
What is the SMILES notation for (8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride?
The canonical SMILES for (8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride is CN1CC2=C(NC(=S)NC2c2ccccc2Cl)/C(=C\c2ccccc2Cl)C1.Cl.
What is the InChIKey of (8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride?
The InChIKey is USZHGDCXYCZTFP-DZOOLQPHSA-N. The full InChI is InChI=1S/C21H19Cl2N3S.ClH/c1-26-11-14(10-13-6-2-4-8-17(13)22)19-16(12-26)20(25-21(27)24-19)15-7-3-5-9-18(15)23;/h2-10,20H,11-12H2,1H3,(H2,24,25,27);1H/b14-10-;.
What are the key properties of (8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride?
(8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride has a molecular weight of 452.84 g/mol, XLogP of 5.22, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-4-(2-chlorophenyl)-8-[(2-chlorophenyl)methylidene]-6-methyl-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione;hydrochloride is sourced from PubChem (CID 6474998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).