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

C20H26N4O2S — CID 4907058

IUPAC6-cyclohexyl-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(CCc2ccc(O)cc2)c2c1CN(C1CCCCC1)CN2
InChIInChI=1S/C20H26N4O2S/c25-16-8-6-14(7-9-16)10-11-24-18-17(19(26)22-20(24)27)12-23(13-21-18)15-4-2-1-3-5-15/h6-9,15,21,25H,1-5,10-13H2,(H,22,26,27)
InChIKeyRKQJMUXWSCAGMG-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.37
Rot. Bonds4

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

6-cyclohexyl-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 4907058) has the molecular formula C20H26N4O2S and a molecular weight of 386.52 g/mol. Its IUPAC name is 6-cyclohexyl-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-cyclohexyl-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID4907058
Molecular FormulaC20H26N4O2S
Molecular Weight386.52 g/mol
Exact Mass386.18
IUPAC Name6-cyclohexyl-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)n(CCc2ccc(O)cc2)c2c1CN(C1CCCCC1)CN2
InChIInChI=1S/C20H26N4O2S/c25-16-8-6-14(7-9-16)10-11-24-18-17(19(26)22-20(24)27)12-23(13-21-18)15-4-2-1-3-5-15/h6-9,15,21,25H,1-5,10-13H2,(H,22,26,27)
InChIKeyRKQJMUXWSCAGMG-UHFFFAOYSA-N
XLogP3.37
TPSA73.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-methoxyphenyl)ethyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 44246357
6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-5-[(E)-[5-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]pyrimidin-4-one
CID 139495141
5-[(E)-[5-[4-[diazenyl(hydrazinyl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]-6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
CID 153343168
6-Hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-5-[[5-[4-(tetrazol-5-ylidene)cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]pyrimidin-4-one
CID 172790413
5-[[5-[4-[Diazenyl(hydrazinyl)methylidene]cyclohexa-2,5-dien-1-ylidene]pyrrol-2-ylidene]methyl]-6-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
CID 174152650
5-(4-Hydroxyphenyl)-3-propan-2-yl-2-sulfanylidene-1,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 175077008
6-Amino-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidenepyrimidin-4-one
CID 4871084
1-[2-(4-hydroxyphenyl)ethyl]-6-propan-2-yl-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidine-2,4-dione
CID 4904909
6-cyclohexyl-1-[2-(2-methoxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 4905757
6-cyclohexyl-1-(4-methoxybenzyl)-2-sulfanyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4(1H)-one
CID 4907356
6-cyclohexyl-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 4911401
(8E)-6-ethyl-4-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methylidene]-3,4,5,7-tetrahydro-1H-pyrido[4,3-d]pyrimidine-2-thione
CID 11338377

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 6-cyclohexyl-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (CID 4907058) is 6-cyclohexyl-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 6-cyclohexyl-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 6-cyclohexyl-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is O=c1[nH]c(=S)n(CCc2ccc(O)cc2)c2c1CN(C1CCCCC1)CN2.
What is the InChIKey of 6-cyclohexyl-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is RKQJMUXWSCAGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2S/c25-16-8-6-14(7-9-16)10-11-24-18-17(19(26)22-20(24)27)12-23(13-21-18)15-4-2-1-3-5-15/h6-9,15,21,25H,1-5,10-13H2,(H,22,26,27).
What are the key properties of 6-cyclohexyl-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
6-cyclohexyl-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 386.52 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-1-[2-(4-hydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 4907058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).