5-[(1-methylpyrazol-4-yl)amino]-7-methylsulfinyl-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one

C11H12N6O3S — CID 118359755

IUPAC5-[(1-methylpyrazol-4-yl)amino]-7-methylsulfinyl-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one
SMILESCn1cc(Nc2nc(S(C)=O)nc3c2C(=O)NCO3)cn1
InChIInChI=1S/C11H12N6O3S/c1-17-4-6(3-13-17)14-8-7-9(18)12-5-20-10(7)16-11(15-8)21(2)19/h3-4H,5H2,1-2H3,(H,12,18)(H,14,15,16)
InChIKeyXMXLTYWBRKCOFK-UHFFFAOYSA-N
MW308.32 g/mol
LogP-0.23
Rot. Bonds3

About 5-[(1-methylpyrazol-4-yl)amino]-7-methylsulfinyl-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one

5-[(1-methylpyrazol-4-yl)amino]-7-methylsulfinyl-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one (PubChem CID 118359755) has the molecular formula C11H12N6O3S and a molecular weight of 308.32 g/mol. Its IUPAC name is 5-[(1-methylpyrazol-4-yl)amino]-7-methylsulfinyl-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one.

Molecular Properties

Compound Name5-[(1-methylpyrazol-4-yl)amino]-7-methylsulfinyl-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one
PubChem CID118359755
Molecular FormulaC11H12N6O3S
Molecular Weight308.32 g/mol
Exact Mass308.07
IUPAC Name5-[(1-methylpyrazol-4-yl)amino]-7-methylsulfinyl-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one
SMILESCn1cc(Nc2nc(S(C)=O)nc3c2C(=O)NCO3)cn1
InChIInChI=1S/C11H12N6O3S/c1-17-4-6(3-13-17)14-8-7-9(18)12-5-20-10(7)16-11(15-8)21(2)19/h3-4H,5H2,1-2H3,(H,12,18)(H,14,15,16)
InChIKeyXMXLTYWBRKCOFK-UHFFFAOYSA-N
XLogP-0.23
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.32
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylpyrazol-4-yl)amino]-7-methylsulfinyl-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one?
The IUPAC name of 5-[(1-methylpyrazol-4-yl)amino]-7-methylsulfinyl-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one (CID 118359755) is 5-[(1-methylpyrazol-4-yl)amino]-7-methylsulfinyl-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one.
What is the SMILES notation for 5-[(1-methylpyrazol-4-yl)amino]-7-methylsulfinyl-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one?
The canonical SMILES for 5-[(1-methylpyrazol-4-yl)amino]-7-methylsulfinyl-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one is Cn1cc(Nc2nc(S(C)=O)nc3c2C(=O)NCO3)cn1.
What is the InChIKey of 5-[(1-methylpyrazol-4-yl)amino]-7-methylsulfinyl-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one?
The InChIKey is XMXLTYWBRKCOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O3S/c1-17-4-6(3-13-17)14-8-7-9(18)12-5-20-10(7)16-11(15-8)21(2)19/h3-4H,5H2,1-2H3,(H,12,18)(H,14,15,16).
What are the key properties of 5-[(1-methylpyrazol-4-yl)amino]-7-methylsulfinyl-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one?
5-[(1-methylpyrazol-4-yl)amino]-7-methylsulfinyl-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one has a molecular weight of 308.32 g/mol, XLogP of -0.23, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylpyrazol-4-yl)amino]-7-methylsulfinyl-2,3-dihydropyrimido[5,4-e][1,3]oxazin-4-one is sourced from PubChem (CID 118359755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).