6-cyclohexyl-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

C20H26N4O3S — CID 4911401

IUPAC6-cyclohexyl-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(CCc2ccc(O)c(O)c2)c2c1CN(C1CCCCC1)CN2
InChIInChI=1S/C20H26N4O3S/c25-16-7-6-13(10-17(16)26)8-9-24-18-15(19(27)22-20(24)28)11-23(12-21-18)14-4-2-1-3-5-14/h6-7,10,14,21,25-26H,1-5,8-9,11-12H2,(H,22,27,28)
InChIKeyAWSMKDVYCIISMT-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.08
Rot. Bonds4

About 6-cyclohexyl-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

6-cyclohexyl-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 4911401) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is 6-cyclohexyl-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-cyclohexyl-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID4911401
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name6-cyclohexyl-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(CCc2ccc(O)c(O)c2)c2c1CN(C1CCCCC1)CN2
InChIInChI=1S/C20H26N4O3S/c25-16-7-6-13(10-17(16)26)8-9-24-18-15(19(27)22-20(24)28)11-23(12-21-18)14-4-2-1-3-5-14/h6-7,10,14,21,25-26H,1-5,8-9,11-12H2,(H,22,27,28)
InChIKeyAWSMKDVYCIISMT-UHFFFAOYSA-N
XLogP3.08
TPSA93.52 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 6-cyclohexyl-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (CID 4911401) is 6-cyclohexyl-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 6-cyclohexyl-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 6-cyclohexyl-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is O=c1[nH]c(=S)n(CCc2ccc(O)c(O)c2)c2c1CN(C1CCCCC1)CN2.
What is the InChIKey of 6-cyclohexyl-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is AWSMKDVYCIISMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3S/c25-16-7-6-13(10-17(16)26)8-9-24-18-15(19(27)22-20(24)28)11-23(12-21-18)14-4-2-1-3-5-14/h6-7,10,14,21,25-26H,1-5,8-9,11-12H2,(H,22,27,28).
What are the key properties of 6-cyclohexyl-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
6-cyclohexyl-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 402.52 g/mol, XLogP of 3.08, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 4911401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).