2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

C21H16N6O2S — CID 3240840

IUPAC2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccccc1-n1c(SCc2cc(=O)n3ccccc3n2)nc2[nH]ncc2c1=O
InChIInChI=1S/C21H16N6O2S/c1-13-6-2-3-7-16(13)27-20(29)15-11-22-25-19(15)24-21(27)30-12-14-10-18(28)26-9-5-4-8-17(26)23-14/h2-11H,12H2,1H3,(H,22,25)
InChIKeyOGZCSHOYHQREAA-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.72
Rot. Bonds4

About 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one

2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 3240840) has the molecular formula C21H16N6O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID3240840
Molecular FormulaC21H16N6O2S
Molecular Weight416.47 g/mol
Exact Mass416.11
IUPAC Name2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccccc1-n1c(SCc2cc(=O)n3ccccc3n2)nc2[nH]ncc2c1=O
InChIInChI=1S/C21H16N6O2S/c1-13-6-2-3-7-16(13)27-20(29)15-11-22-25-19(15)24-21(27)30-12-14-10-18(28)26-9-5-4-8-17(26)23-14/h2-11H,12H2,1H3,(H,22,25)
InChIKeyOGZCSHOYHQREAA-UHFFFAOYSA-N
XLogP2.72
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one (CID 3240840) is 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is Cc1ccccc1-n1c(SCc2cc(=O)n3ccccc3n2)nc2[nH]ncc2c1=O.
What is the InChIKey of 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is OGZCSHOYHQREAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N6O2S/c1-13-6-2-3-7-16(13)27-20(29)15-11-22-25-19(15)24-21(27)30-12-14-10-18(28)26-9-5-4-8-17(26)23-14/h2-11H,12H2,1H3,(H,22,25).
What are the key properties of 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 416.47 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-methylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 3240840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).