1-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-propan-2-ylurea

C12H20N4O3 — CID 3467374

IUPAC1-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CCN2C(=O)C(C)NC(=O)C12
InChIInChI=1S/C12H20N4O3/c1-6(2)13-12(19)15-8-4-5-16-9(8)10(17)14-7(3)11(16)18/h6-9H,4-5H2,1-3H3,(H,14,17)(H2,13,15,19)
InChIKeyIDNRWEOQWFAIEL-UHFFFAOYSA-N
MW268.32 g/mol
LogP-0.82
Rot. Bonds2

About 1-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-propan-2-ylurea

1-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-propan-2-ylurea (PubChem CID 3467374) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-propan-2-ylurea.

Molecular Properties

Compound Name1-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-propan-2-ylurea
PubChem CID3467374
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name1-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-propan-2-ylurea
SMILESCC(C)NC(=O)NC1CCN2C(=O)C(C)NC(=O)C12
InChIInChI=1S/C12H20N4O3/c1-6(2)13-12(19)15-8-4-5-16-9(8)10(17)14-7(3)11(16)18/h6-9H,4-5H2,1-3H3,(H,14,17)(H2,13,15,19)
InChIKeyIDNRWEOQWFAIEL-UHFFFAOYSA-N
XLogP-0.82
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-propan-2-ylurea?
The IUPAC name of 1-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-propan-2-ylurea (CID 3467374) is 1-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-propan-2-ylurea.
What is the SMILES notation for 1-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-propan-2-ylurea?
The canonical SMILES for 1-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-propan-2-ylurea is CC(C)NC(=O)NC1CCN2C(=O)C(C)NC(=O)C12.
What is the InChIKey of 1-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-propan-2-ylurea?
The InChIKey is IDNRWEOQWFAIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-6(2)13-12(19)15-8-4-5-16-9(8)10(17)14-7(3)11(16)18/h6-9H,4-5H2,1-3H3,(H,14,17)(H2,13,15,19).
What are the key properties of 1-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-propan-2-ylurea?
1-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-propan-2-ylurea has a molecular weight of 268.32 g/mol, XLogP of -0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-8-yl)-3-propan-2-ylurea is sourced from PubChem (CID 3467374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).