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

C17H17N5OS — CID 135994221

IUPAC6-(4-methylphenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCc1ccc(-n2cnc3nc(N4CCCC4)[nH]c(=O)c3c2=S)cc1
InChIInChI=1S/C17H17N5OS/c1-11-4-6-12(7-5-11)22-10-18-14-13(16(22)24)15(23)20-17(19-14)21-8-2-3-9-21/h4-7,10H,2-3,8-9H2,1H3,(H,19,20,23)
InChIKeyJDICHPGQRJDKAQ-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.75
Rot. Bonds2

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

6-(4-methylphenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one (PubChem CID 135994221) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 6-(4-methylphenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(4-methylphenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
PubChem CID135994221
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name6-(4-methylphenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one
SMILESCc1ccc(-n2cnc3nc(N4CCCC4)[nH]c(=O)c3c2=S)cc1
InChIInChI=1S/C17H17N5OS/c1-11-4-6-12(7-5-11)22-10-18-14-13(16(22)24)15(23)20-17(19-14)21-8-2-3-9-21/h4-7,10H,2-3,8-9H2,1H3,(H,19,20,23)
InChIKeyJDICHPGQRJDKAQ-UHFFFAOYSA-N
XLogP2.75
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methylphenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
The IUPAC name of 6-(4-methylphenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one (CID 135994221) is 6-(4-methylphenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one.
What is the SMILES notation for 6-(4-methylphenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
The canonical SMILES for 6-(4-methylphenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one is Cc1ccc(-n2cnc3nc(N4CCCC4)[nH]c(=O)c3c2=S)cc1.
What is the InChIKey of 6-(4-methylphenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
The InChIKey is JDICHPGQRJDKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c1-11-4-6-12(7-5-11)22-10-18-14-13(16(22)24)15(23)20-17(19-14)21-8-2-3-9-21/h4-7,10H,2-3,8-9H2,1H3,(H,19,20,23).
What are the key properties of 6-(4-methylphenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one?
6-(4-methylphenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one has a molecular weight of 339.42 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylphenyl)-2-pyrrolidin-1-yl-5-sulfanylidene-3H-pyrimido[4,5-d]pyrimidin-4-one is sourced from PubChem (CID 135994221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).