(8E)-6-[(4-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione

C33H36FN3S — CID 71475997

IUPAC(8E)-6-[(4-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCC(C)c1ccc(/C=C2\CN(Cc3ccc(F)cc3)CC3=C2NC(=S)NC3c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C33H36FN3S/c1-21(2)25-9-5-23(6-10-25)17-28-19-37(18-24-7-15-29(34)16-8-24)20-30-31(35-33(38)36-32(28)30)27-13-11-26(12-14-27)22(3)4/h5-17,21-22,31H,18-20H2,1-4H3,(H2,35,36,38)/b28-17+
InChIKeyAGDAYWLJYLUAHK-OGLMXYFKSA-N
MW525.74 g/mol
LogP7.44
Rot. Bonds6

About (8E)-6-[(4-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione

(8E)-6-[(4-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (PubChem CID 71475997) has the molecular formula C33H36FN3S and a molecular weight of 525.74 g/mol. Its IUPAC name is (8E)-6-[(4-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.

Molecular Properties

Compound Name(8E)-6-[(4-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
PubChem CID71475997
Molecular FormulaC33H36FN3S
Molecular Weight525.74 g/mol
Exact Mass525.26
IUPAC Name(8E)-6-[(4-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
SMILESCC(C)c1ccc(/C=C2\CN(Cc3ccc(F)cc3)CC3=C2NC(=S)NC3c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C33H36FN3S/c1-21(2)25-9-5-23(6-10-25)17-28-19-37(18-24-7-15-29(34)16-8-24)20-30-31(35-33(38)36-32(28)30)27-13-11-26(12-14-27)22(3)4/h5-17,21-22,31H,18-20H2,1-4H3,(H2,35,36,38)/b28-17+
InChIKeyAGDAYWLJYLUAHK-OGLMXYFKSA-N
XLogP7.44
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.74
LogP ≤ 57.44
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 (8E)-6-[(4-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The IUPAC name of (8E)-6-[(4-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione (CID 71475997) is (8E)-6-[(4-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione.
What is the SMILES notation for (8E)-6-[(4-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The canonical SMILES for (8E)-6-[(4-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is CC(C)c1ccc(/C=C2\CN(Cc3ccc(F)cc3)CC3=C2NC(=S)NC3c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (8E)-6-[(4-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
The InChIKey is AGDAYWLJYLUAHK-OGLMXYFKSA-N. The full InChI is InChI=1S/C33H36FN3S/c1-21(2)25-9-5-23(6-10-25)17-28-19-37(18-24-7-15-29(34)16-8-24)20-30-31(35-33(38)36-32(28)30)27-13-11-26(12-14-27)22(3)4/h5-17,21-22,31H,18-20H2,1-4H3,(H2,35,36,38)/b28-17+.
What are the key properties of (8E)-6-[(4-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione?
(8E)-6-[(4-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione has a molecular weight of 525.74 g/mol, XLogP of 7.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-6-[(4-fluorophenyl)methyl]-4-(4-propan-2-ylphenyl)-8-[(4-propan-2-ylphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione is sourced from PubChem (CID 71475997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).