6-cyclohexyl-1-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

C21H28N4O2S — CID 4905757

IUPAC6-cyclohexyl-1-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCOc1ccccc1CCn1c2c(c(=O)[nH]c1=S)CN(C1CCCCC1)CN2
InChIInChI=1S/C21H28N4O2S/c1-27-18-10-6-5-7-15(18)11-12-25-19-17(20(26)23-21(25)28)13-24(14-22-19)16-8-3-2-4-9-16/h5-7,10,16,22H,2-4,8-9,11-14H2,1H3,(H,23,26,28)
InChIKeyILTGKLRSGWLPSL-UHFFFAOYSA-N
MW400.55 g/mol
LogP3.67
Rot. Bonds5

About 6-cyclohexyl-1-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

6-cyclohexyl-1-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 4905757) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 6-cyclohexyl-1-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-cyclohexyl-1-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID4905757
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name6-cyclohexyl-1-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCOc1ccccc1CCn1c2c(c(=O)[nH]c1=S)CN(C1CCCCC1)CN2
InChIInChI=1S/C21H28N4O2S/c1-27-18-10-6-5-7-15(18)11-12-25-19-17(20(26)23-21(25)28)13-24(14-22-19)16-8-3-2-4-9-16/h5-7,10,16,22H,2-4,8-9,11-14H2,1H3,(H,23,26,28)
InChIKeyILTGKLRSGWLPSL-UHFFFAOYSA-N
XLogP3.67
TPSA62.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-cyclohexyl-1-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-1-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 6-cyclohexyl-1-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (CID 4905757) is 6-cyclohexyl-1-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 6-cyclohexyl-1-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 6-cyclohexyl-1-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is COc1ccccc1CCn1c2c(c(=O)[nH]c1=S)CN(C1CCCCC1)CN2.
What is the InChIKey of 6-cyclohexyl-1-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is ILTGKLRSGWLPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-27-18-10-6-5-7-15(18)11-12-25-19-17(20(26)23-21(25)28)13-24(14-22-19)16-8-3-2-4-9-16/h5-7,10,16,22H,2-4,8-9,11-14H2,1H3,(H,23,26,28).
What are the key properties of 6-cyclohexyl-1-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
6-cyclohexyl-1-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 400.55 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-1-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 4905757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).