(8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-6-(2-morpholin-4-ylethyl)-4,4a,5,7-tetrahydro-3H-pyrido[4,3-d]pyrimidine-2-thione

C28H34N4OS — CID 91898751

IUPAC(8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-6-(2-morpholin-4-ylethyl)-4,4a,5,7-tetrahydro-3H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCc1ccc(/C=C2\CN(CCN3CCOCC3)CC3C2=NC(=S)NC3c2ccc(C)cc2)cc1
InChIInChI=1S/C28H34N4OS/c1-20-3-7-22(8-4-20)17-24-18-32(12-11-31-13-15-33-16-14-31)19-25-26(29-28(34)30-27(24)25)23-9-5-21(2)6-10-23/h3-10,17,25-26H,11-16,18-19H2,1-2H3,(H,29,34)/b24-17+
InChIKeyCWPXNFBMSPIURZ-JJIBRWJFSA-N
MW474.67 g/mol
LogP4.02
Rot. Bonds5

About (8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-6-(2-morpholin-4-ylethyl)-4,4a,5,7-tetrahydro-3H-pyrido[4,3-d]pyrimidine-2-thione

(8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-6-(2-morpholin-4-ylethyl)-4,4a,5,7-tetrahydro-3H-pyrido[4,3-d]pyrimidine-2-thione (PubChem CID 91898751) has the molecular formula C28H34N4OS and a molecular weight of 474.67 g/mol. Its IUPAC name is (8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-6-(2-morpholin-4-ylethyl)-4,4a,5,7-tetrahydro-3H-pyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name(8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-6-(2-morpholin-4-ylethyl)-4,4a,5,7-tetrahydro-3H-pyrido[4,3-d]pyrimidine-2-thione
PubChem CID91898751
Molecular FormulaC28H34N4OS
Molecular Weight474.67 g/mol
Exact Mass474.25
IUPAC Name(8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-6-(2-morpholin-4-ylethyl)-4,4a,5,7-tetrahydro-3H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCc1ccc(/C=C2\CN(CCN3CCOCC3)CC3C2=NC(=S)NC3c2ccc(C)cc2)cc1
InChIInChI=1S/C28H34N4OS/c1-20-3-7-22(8-4-20)17-24-18-32(12-11-31-13-15-33-16-14-31)19-25-26(29-28(34)30-27(24)25)23-9-5-21(2)6-10-23/h3-10,17,25-26H,11-16,18-19H2,1-2H3,(H,29,34)/b24-17+
InChIKeyCWPXNFBMSPIURZ-JJIBRWJFSA-N
XLogP4.02
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.67
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-6-(2-morpholin-4-ylethyl)-4,4a,5,7-tetrahydro-3H-pyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of (8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-6-(2-morpholin-4-ylethyl)-4,4a,5,7-tetrahydro-3H-pyrido[4,3-d]pyrimidine-2-thione (CID 91898751) is (8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-6-(2-morpholin-4-ylethyl)-4,4a,5,7-tetrahydro-3H-pyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for (8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-6-(2-morpholin-4-ylethyl)-4,4a,5,7-tetrahydro-3H-pyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for (8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-6-(2-morpholin-4-ylethyl)-4,4a,5,7-tetrahydro-3H-pyrido[4,3-d]pyrimidine-2-thione is Cc1ccc(/C=C2\CN(CCN3CCOCC3)CC3C2=NC(=S)NC3c2ccc(C)cc2)cc1.
What is the InChIKey of (8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-6-(2-morpholin-4-ylethyl)-4,4a,5,7-tetrahydro-3H-pyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is CWPXNFBMSPIURZ-JJIBRWJFSA-N. The full InChI is InChI=1S/C28H34N4OS/c1-20-3-7-22(8-4-20)17-24-18-32(12-11-31-13-15-33-16-14-31)19-25-26(29-28(34)30-27(24)25)23-9-5-21(2)6-10-23/h3-10,17,25-26H,11-16,18-19H2,1-2H3,(H,29,34)/b24-17+.
What are the key properties of (8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-6-(2-morpholin-4-ylethyl)-4,4a,5,7-tetrahydro-3H-pyrido[4,3-d]pyrimidine-2-thione?
(8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-6-(2-morpholin-4-ylethyl)-4,4a,5,7-tetrahydro-3H-pyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 474.67 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-4-(4-methylphenyl)-8-[(4-methylphenyl)methylidene]-6-(2-morpholin-4-ylethyl)-4,4a,5,7-tetrahydro-3H-pyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 91898751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).