6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[(2-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

C23H27N3OS — CID 88970978

IUPAC6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[(2-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cc(Cc2c(C3CCC(C4C=CC=CC4)CC3)[nH]c(=S)[nH]c2=O)ccn1
InChIInChI=1S/C23H27N3OS/c1-15-13-16(11-12-24-15)14-20-21(25-23(28)26-22(20)27)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-5,11-13,17-19H,6-10,14H2,1H3,(H2,25,26,27,28)
InChIKeyAAATZZYIOAXDLD-UHFFFAOYSA-N
MW393.56 g/mol
LogP5.13
Rot. Bonds4

About 6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[(2-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one

6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[(2-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 88970978) has the molecular formula C23H27N3OS and a molecular weight of 393.56 g/mol. Its IUPAC name is 6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[(2-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[(2-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID88970978
Molecular FormulaC23H27N3OS
Molecular Weight393.56 g/mol
Exact Mass393.19
IUPAC Name6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[(2-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1cc(Cc2c(C3CCC(C4C=CC=CC4)CC3)[nH]c(=S)[nH]c2=O)ccn1
InChIInChI=1S/C23H27N3OS/c1-15-13-16(11-12-24-15)14-20-21(25-23(28)26-22(20)27)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-5,11-13,17-19H,6-10,14H2,1H3,(H2,25,26,27,28)
InChIKeyAAATZZYIOAXDLD-UHFFFAOYSA-N
XLogP5.13
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.56
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[(2-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[(2-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one (CID 88970978) is 6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[(2-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[(2-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[(2-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is Cc1cc(Cc2c(C3CCC(C4C=CC=CC4)CC3)[nH]c(=S)[nH]c2=O)ccn1.
What is the InChIKey of 6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[(2-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is AAATZZYIOAXDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3OS/c1-15-13-16(11-12-24-15)14-20-21(25-23(28)26-22(20)27)19-9-7-18(8-10-19)17-5-3-2-4-6-17/h2-5,11-13,17-19H,6-10,14H2,1H3,(H2,25,26,27,28).
What are the key properties of 6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[(2-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one?
6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[(2-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 393.56 g/mol, XLogP of 5.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyclohexa-2,4-dien-1-ylcyclohexyl)-5-[(2-methyl-4-pyridinyl)methyl]-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 88970978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).