1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

C20H28N4O3S — CID 46889088

IUPAC1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCCCN1CNc2c(c(=O)[nH]c(=S)n2Cc2ccc(OCC)c(OCC)c2)C1
InChIInChI=1S/C20H28N4O3S/c1-4-9-23-12-15-18(21-13-23)24(20(28)22-19(15)25)11-14-7-8-16(26-5-2)17(10-14)27-6-3/h7-8,10,21H,4-6,9,11-13H2,1-3H3,(H,22,25,28)
InChIKeyOGJGBMJTYZNTDD-UHFFFAOYSA-N
MW404.54 g/mol
LogP3.35
Rot. Bonds8

About 1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 46889088) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID46889088
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCCCN1CNc2c(c(=O)[nH]c(=S)n2Cc2ccc(OCC)c(OCC)c2)C1
InChIInChI=1S/C20H28N4O3S/c1-4-9-23-12-15-18(21-13-23)24(20(28)22-19(15)25)11-14-7-8-16(26-5-2)17(10-14)27-6-3/h7-8,10,21H,4-6,9,11-13H2,1-3H3,(H,22,25,28)
InChIKeyOGJGBMJTYZNTDD-UHFFFAOYSA-N
XLogP3.35
TPSA71.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (CID 46889088) is 1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is CCCN1CNc2c(c(=O)[nH]c(=S)n2Cc2ccc(OCC)c(OCC)c2)C1.
What is the InChIKey of 1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is OGJGBMJTYZNTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-4-9-23-12-15-18(21-13-23)24(20(28)22-19(15)25)11-14-7-8-16(26-5-2)17(10-14)27-6-3/h7-8,10,21H,4-6,9,11-13H2,1-3H3,(H,22,25,28).
What are the key properties of 1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 404.54 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-diethoxyphenyl)methyl]-6-propyl-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 46889088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).