7-tert-butyl-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione

C11H18N2O3 — CID 80519553

IUPAC7-tert-butyl-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione
SMILESCC(C)(C)N1C(=O)CC2COCCN2C1=O
InChIInChI=1S/C11H18N2O3/c1-11(2,3)13-9(14)6-8-7-16-5-4-12(8)10(13)15/h8H,4-7H2,1-3H3
InChIKeyIAXDTJCPSRCPDM-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.84
Rot. Bonds

About 7-tert-butyl-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione

7-tert-butyl-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione (PubChem CID 80519553) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 7-tert-butyl-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione.

Molecular Properties

Compound Name7-tert-butyl-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione
PubChem CID80519553
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name7-tert-butyl-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione
SMILESCC(C)(C)N1C(=O)CC2COCCN2C1=O
InChIInChI=1S/C11H18N2O3/c1-11(2,3)13-9(14)6-8-7-16-5-4-12(8)10(13)15/h8H,4-7H2,1-3H3
InChIKeyIAXDTJCPSRCPDM-UHFFFAOYSA-N
XLogP0.84
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-tert-butyl-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione?
The IUPAC name of 7-tert-butyl-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione (CID 80519553) is 7-tert-butyl-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione.
What is the SMILES notation for 7-tert-butyl-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione?
The canonical SMILES for 7-tert-butyl-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione is CC(C)(C)N1C(=O)CC2COCCN2C1=O.
What is the InChIKey of 7-tert-butyl-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione?
The InChIKey is IAXDTJCPSRCPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-11(2,3)13-9(14)6-8-7-16-5-4-12(8)10(13)15/h8H,4-7H2,1-3H3.
What are the key properties of 7-tert-butyl-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione?
7-tert-butyl-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione has a molecular weight of 226.28 g/mol, XLogP of 0.84, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-3,4,9,9a-tetrahydro-1H-pyrimido[6,1-c][1,4]oxazine-6,8-dione is sourced from PubChem (CID 80519553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).