(3S,8aS)-3-propan-2-yl-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-2,4-dione

C10H16N2O2 — CID 163042190

IUPAC(3S,8aS)-3-propan-2-yl-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-2,4-dione
SMILESCC(C)[C@H]1C(=O)N[C@@H]2CCCN2C1=O
InChIInChI=1S/C10H16N2O2/c1-6(2)8-9(13)11-7-4-3-5-12(7)10(8)14/h6-8H,3-5H2,1-2H3,(H,11,13)/t7-,8-/m0/s1
InChIKeyDLSUHFPRLXCWPH-YUMQZZPRSA-N
MW196.25 g/mol
LogP0.34
Rot. Bonds1

About (3S,8aS)-3-propan-2-yl-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-2,4-dione

(3S,8aS)-3-propan-2-yl-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-2,4-dione (PubChem CID 163042190) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3S,8aS)-3-propan-2-yl-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(3S,8aS)-3-propan-2-yl-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-2,4-dione
PubChem CID163042190
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name(3S,8aS)-3-propan-2-yl-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-2,4-dione
SMILESCC(C)[C@H]1C(=O)N[C@@H]2CCCN2C1=O
InChIInChI=1S/C10H16N2O2/c1-6(2)8-9(13)11-7-4-3-5-12(7)10(8)14/h6-8H,3-5H2,1-2H3,(H,11,13)/t7-,8-/m0/s1
InChIKeyDLSUHFPRLXCWPH-YUMQZZPRSA-N
XLogP0.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-3-propan-2-yl-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-2,4-dione?
The IUPAC name of (3S,8aS)-3-propan-2-yl-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-2,4-dione (CID 163042190) is (3S,8aS)-3-propan-2-yl-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-2,4-dione.
What is the SMILES notation for (3S,8aS)-3-propan-2-yl-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-2,4-dione?
The canonical SMILES for (3S,8aS)-3-propan-2-yl-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-2,4-dione is CC(C)[C@H]1C(=O)N[C@@H]2CCCN2C1=O.
What is the InChIKey of (3S,8aS)-3-propan-2-yl-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-2,4-dione?
The InChIKey is DLSUHFPRLXCWPH-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-6(2)8-9(13)11-7-4-3-5-12(7)10(8)14/h6-8H,3-5H2,1-2H3,(H,11,13)/t7-,8-/m0/s1.
What are the key properties of (3S,8aS)-3-propan-2-yl-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-2,4-dione?
(3S,8aS)-3-propan-2-yl-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-2,4-dione has a molecular weight of 196.25 g/mol, XLogP of 0.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-3-propan-2-yl-6,7,8,8a-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine-2,4-dione is sourced from PubChem (CID 163042190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).