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

C23H20N6O2S — CID 3303853

IUPAC2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCc1ccc(-n2c(SCc3cc(=O)n4c(C)cccc4n3)nc3[nH]ncc3c2=O)cc1
InChIInChI=1S/C23H20N6O2S/c1-3-15-7-9-17(10-8-15)29-22(31)18-12-24-27-21(18)26-23(29)32-13-16-11-20(30)28-14(2)5-4-6-19(28)25-16/h4-12H,3,13H2,1-2H3,(H,24,27)
InChIKeyNTLUROUZQJNEST-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.28
Rot. Bonds5

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

2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 3303853) has the molecular formula C23H20N6O2S and a molecular weight of 444.52 g/mol. Its IUPAC name is 2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID3303853
Molecular FormulaC23H20N6O2S
Molecular Weight444.52 g/mol
Exact Mass444.14
IUPAC Name2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCCc1ccc(-n2c(SCc3cc(=O)n4c(C)cccc4n3)nc3[nH]ncc3c2=O)cc1
InChIInChI=1S/C23H20N6O2S/c1-3-15-7-9-17(10-8-15)29-22(31)18-12-24-27-21(18)26-23(29)32-13-16-11-20(30)28-14(2)5-4-6-19(28)25-16/h4-12H,3,13H2,1-2H3,(H,24,27)
InChIKeyNTLUROUZQJNEST-UHFFFAOYSA-N
XLogP3.28
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one (CID 3303853) is 2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is CCc1ccc(-n2c(SCc3cc(=O)n4c(C)cccc4n3)nc3[nH]ncc3c2=O)cc1.
What is the InChIKey of 2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NTLUROUZQJNEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2S/c1-3-15-7-9-17(10-8-15)29-22(31)18-12-24-27-21(18)26-23(29)32-13-16-11-20(30)28-14(2)5-4-6-19(28)25-16/h4-12H,3,13H2,1-2H3,(H,24,27).
What are the key properties of 2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one?
2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 444.52 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-ethylphenyl)-4-oxo-1H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 3303853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).