3-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(6-methylpyrazin-2-yl)-1,4-dihydropyrimidin-2-one

C16H20N6O2 — CID 118511243

IUPAC3-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(6-methylpyrazin-2-yl)-1,4-dihydropyrimidin-2-one
SMILESC=CC(=O)N1CC(N(C)N2CC(c3cncc(C)n3)=CNC2=O)C1
InChIInChI=1S/C16H20N6O2/c1-4-15(23)21-9-13(10-21)20(3)22-8-12(6-18-16(22)24)14-7-17-5-11(2)19-14/h4-7,13H,1,8-10H2,2-3H3,(H,18,24)
InChIKeyHWFYTRAKFQWIEH-UHFFFAOYSA-N
MW328.38 g/mol
LogP0.39
Rot. Bonds4

About 3-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(6-methylpyrazin-2-yl)-1,4-dihydropyrimidin-2-one

3-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(6-methylpyrazin-2-yl)-1,4-dihydropyrimidin-2-one (PubChem CID 118511243) has the molecular formula C16H20N6O2 and a molecular weight of 328.38 g/mol. Its IUPAC name is 3-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(6-methylpyrazin-2-yl)-1,4-dihydropyrimidin-2-one.

Molecular Properties

Compound Name3-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(6-methylpyrazin-2-yl)-1,4-dihydropyrimidin-2-one
PubChem CID118511243
Molecular FormulaC16H20N6O2
Molecular Weight328.38 g/mol
Exact Mass328.16
IUPAC Name3-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(6-methylpyrazin-2-yl)-1,4-dihydropyrimidin-2-one
SMILESC=CC(=O)N1CC(N(C)N2CC(c3cncc(C)n3)=CNC2=O)C1
InChIInChI=1S/C16H20N6O2/c1-4-15(23)21-9-13(10-21)20(3)22-8-12(6-18-16(22)24)14-7-17-5-11(2)19-14/h4-7,13H,1,8-10H2,2-3H3,(H,18,24)
InChIKeyHWFYTRAKFQWIEH-UHFFFAOYSA-N
XLogP0.39
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(6-methylpyrazin-2-yl)-1,4-dihydropyrimidin-2-one?
The IUPAC name of 3-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(6-methylpyrazin-2-yl)-1,4-dihydropyrimidin-2-one (CID 118511243) is 3-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(6-methylpyrazin-2-yl)-1,4-dihydropyrimidin-2-one.
What is the SMILES notation for 3-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(6-methylpyrazin-2-yl)-1,4-dihydropyrimidin-2-one?
The canonical SMILES for 3-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(6-methylpyrazin-2-yl)-1,4-dihydropyrimidin-2-one is C=CC(=O)N1CC(N(C)N2CC(c3cncc(C)n3)=CNC2=O)C1.
What is the InChIKey of 3-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(6-methylpyrazin-2-yl)-1,4-dihydropyrimidin-2-one?
The InChIKey is HWFYTRAKFQWIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2/c1-4-15(23)21-9-13(10-21)20(3)22-8-12(6-18-16(22)24)14-7-17-5-11(2)19-14/h4-7,13H,1,8-10H2,2-3H3,(H,18,24).
What are the key properties of 3-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(6-methylpyrazin-2-yl)-1,4-dihydropyrimidin-2-one?
3-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(6-methylpyrazin-2-yl)-1,4-dihydropyrimidin-2-one has a molecular weight of 328.38 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]-5-(6-methylpyrazin-2-yl)-1,4-dihydropyrimidin-2-one is sourced from PubChem (CID 118511243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).