1-(2-methyl-4-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-one

C12H12N4OS — CID 178131059

IUPAC1-(2-methyl-4-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-one
SMILESCc1nc(=S)c2nc(N3CCCC3=O)ccc2[nH]1
InChIInChI=1S/C12H12N4OS/c1-7-13-8-4-5-9(15-11(8)12(18)14-7)16-6-2-3-10(16)17/h4-5H,2-3,6H2,1H3,(H,13,14,18)
InChIKeyRQXDHSWSAZQEKM-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.12
Rot. Bonds1

About 1-(2-methyl-4-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-one

1-(2-methyl-4-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-one (PubChem CID 178131059) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 1-(2-methyl-4-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-methyl-4-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-one
PubChem CID178131059
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name1-(2-methyl-4-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-one
SMILESCc1nc(=S)c2nc(N3CCCC3=O)ccc2[nH]1
InChIInChI=1S/C12H12N4OS/c1-7-13-8-4-5-9(15-11(8)12(18)14-7)16-6-2-3-10(16)17/h4-5H,2-3,6H2,1H3,(H,13,14,18)
InChIKeyRQXDHSWSAZQEKM-UHFFFAOYSA-N
XLogP2.12
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-methylpyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-one
CID 178130696
1-(5-ethyl-6-methyl-2-pyridinyl)pyrrolidin-2-one
CID 166909775
ethane;1-(6-methyl-2-pyridinyl)pyrrolidin-2-one
CID 142348344
6-(2-oxopyrrolidin-1-yl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 144568295
1-(2'-methylspiro[1,3-dihydroindene-2,8'-3,6,7,9-tetrahydroimidazo[4,5-h]quinoline]-5'-yl)pyrrolidin-2-one
CID 71044496
1-(6-iodo-2-pyridinyl)pyrrolidin-2-one
CID 146969980
1-(1-ethyl-3-methylpyrrolo[2,3-b]pyridin-6-yl)pyrrolidin-2-one
CID 163785731
1-(5-methyl-2-pyridinyl)piperidin-2-one
CID 58622812
1-(1-methylpyrazol-3-yl)pyrrolidin-2-one
CID 50742723
1-[6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
CID 166608825
1-[(8S)-8-(4-fluoro-2-methylphenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one
CID 71044723
1-[(8S)-8-(2-fluorophenyl)-2-methyl-3,6,7,8-tetrahydropyrano[2,3-e]benzimidazol-5-yl]piperidin-2-one
CID 71044725

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-4-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-one?
The IUPAC name of 1-(2-methyl-4-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-one (CID 178131059) is 1-(2-methyl-4-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-methyl-4-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-methyl-4-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-one is Cc1nc(=S)c2nc(N3CCCC3=O)ccc2[nH]1.
What is the InChIKey of 1-(2-methyl-4-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-one?
The InChIKey is RQXDHSWSAZQEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-7-13-8-4-5-9(15-11(8)12(18)14-7)16-6-2-3-10(16)17/h4-5H,2-3,6H2,1H3,(H,13,14,18).
What are the key properties of 1-(2-methyl-4-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-one?
1-(2-methyl-4-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-one has a molecular weight of 260.32 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-4-sulfanylidene-1H-pyrido[3,2-d]pyrimidin-6-yl)pyrrolidin-2-one is sourced from PubChem (CID 178131059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).