6-butan-2-yl-1-(3-methylphenyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

C17H22N4OS — CID 5296525

IUPAC6-butan-2-yl-1-(3-methylphenyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCCC(C)N1CNc2c(c(=O)[nH]c(=S)n2-c2cccc(C)c2)C1
InChIInChI=1S/C17H22N4OS/c1-4-12(3)20-9-14-15(18-10-20)21(17(23)19-16(14)22)13-7-5-6-11(2)8-13/h5-8,12,18H,4,9-10H2,1-3H3,(H,19,22,23)
InChIKeyJBDGQLWCERVTNX-UHFFFAOYSA-N
MW330.46 g/mol
LogP3.19
Rot. Bonds3

About 6-butan-2-yl-1-(3-methylphenyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one

6-butan-2-yl-1-(3-methylphenyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 5296525) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 6-butan-2-yl-1-(3-methylphenyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-butan-2-yl-1-(3-methylphenyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID5296525
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name6-butan-2-yl-1-(3-methylphenyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCCC(C)N1CNc2c(c(=O)[nH]c(=S)n2-c2cccc(C)c2)C1
InChIInChI=1S/C17H22N4OS/c1-4-12(3)20-9-14-15(18-10-20)21(17(23)19-16(14)22)13-7-5-6-11(2)8-13/h5-8,12,18H,4,9-10H2,1-3H3,(H,19,22,23)
InChIKeyJBDGQLWCERVTNX-UHFFFAOYSA-N
XLogP3.19
TPSA53.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-butan-2-yl-1-(3-methylphenyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 6-butan-2-yl-1-(3-methylphenyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one (CID 5296525) is 6-butan-2-yl-1-(3-methylphenyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 6-butan-2-yl-1-(3-methylphenyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 6-butan-2-yl-1-(3-methylphenyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is CCC(C)N1CNc2c(c(=O)[nH]c(=S)n2-c2cccc(C)c2)C1.
What is the InChIKey of 6-butan-2-yl-1-(3-methylphenyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is JBDGQLWCERVTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-4-12(3)20-9-14-15(18-10-20)21(17(23)19-16(14)22)13-7-5-6-11(2)8-13/h5-8,12,18H,4,9-10H2,1-3H3,(H,19,22,23).
What are the key properties of 6-butan-2-yl-1-(3-methylphenyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one?
6-butan-2-yl-1-(3-methylphenyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 330.46 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butan-2-yl-1-(3-methylphenyl)-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 5296525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).