2-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C12H11N5O2S2 — CID 135515063

IUPAC2-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)[nH]c(SCc2cc(=O)n3nc(C)sc3n2)n1
InChIInChI=1S/C12H11N5O2S2/c1-6-3-9(18)15-11(13-6)20-5-8-4-10(19)17-12(14-8)21-7(2)16-17/h3-4H,5H2,1-2H3,(H,13,15,18)
InChIKeyDLCMBNAFGZEYEW-UHFFFAOYSA-N
MW321.39 g/mol
LogP1.14
Rot. Bonds3

About 2-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 135515063) has the molecular formula C12H11N5O2S2 and a molecular weight of 321.39 g/mol. Its IUPAC name is 2-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID135515063
Molecular FormulaC12H11N5O2S2
Molecular Weight321.39 g/mol
Exact Mass321.04
IUPAC Name2-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCc1cc(=O)[nH]c(SCc2cc(=O)n3nc(C)sc3n2)n1
InChIInChI=1S/C12H11N5O2S2/c1-6-3-9(18)15-11(13-6)20-5-8-4-10(19)17-12(14-8)21-7(2)16-17/h3-4H,5H2,1-2H3,(H,13,15,18)
InChIKeyDLCMBNAFGZEYEW-UHFFFAOYSA-N
XLogP1.14
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

7-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20873999
N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]acetamide
CID 20939174
2,2-dimethyl-N-[2-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]phenyl]propanamide
CID 20939182
4-methyl-2-[(4-methyl-2-pyridinyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135559183
2-methyl-7-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46482475
7-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 46482334
2-methyl-7-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 47046516
2-ethyl-7-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 7631076
7-[[5-(2,6-diethylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-2-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 55737500
2-[(5-aminopyrazin-2-yl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 136980695
2-ethyl-7-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 8004965
N-[5-[(2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 20939352

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 135515063) is 2-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Cc1cc(=O)[nH]c(SCc2cc(=O)n3nc(C)sc3n2)n1.
What is the InChIKey of 2-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DLCMBNAFGZEYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S2/c1-6-3-9(18)15-11(13-6)20-5-8-4-10(19)17-12(14-8)21-7(2)16-17/h3-4H,5H2,1-2H3,(H,13,15,18).
What are the key properties of 2-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 321.39 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 135515063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).