1,7-di(propan-2-yl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one

C12H17N3O2 — CID 121384086

IUPAC1,7-di(propan-2-yl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(C)c1ncc2c(n1)N(C(C)C)C(=O)OC2
InChIInChI=1S/C12H17N3O2/c1-7(2)10-13-5-9-6-17-12(16)15(8(3)4)11(9)14-10/h5,7-8H,6H2,1-4H3
InChIKeyXPQLRKZZCUTWIZ-UHFFFAOYSA-N
MW235.29 g/mol
LogP2.46
Rot. Bonds2

About 1,7-di(propan-2-yl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one

1,7-di(propan-2-yl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one (PubChem CID 121384086) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1,7-di(propan-2-yl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name1,7-di(propan-2-yl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one
PubChem CID121384086
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1,7-di(propan-2-yl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one
SMILESCC(C)c1ncc2c(n1)N(C(C)C)C(=O)OC2
InChIInChI=1S/C12H17N3O2/c1-7(2)10-13-5-9-6-17-12(16)15(8(3)4)11(9)14-10/h5,7-8H,6H2,1-4H3
InChIKeyXPQLRKZZCUTWIZ-UHFFFAOYSA-N
XLogP2.46
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,7-di(propan-2-yl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The IUPAC name of 1,7-di(propan-2-yl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one (CID 121384086) is 1,7-di(propan-2-yl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one.
What is the SMILES notation for 1,7-di(propan-2-yl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The canonical SMILES for 1,7-di(propan-2-yl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one is CC(C)c1ncc2c(n1)N(C(C)C)C(=O)OC2.
What is the InChIKey of 1,7-di(propan-2-yl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
The InChIKey is XPQLRKZZCUTWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-7(2)10-13-5-9-6-17-12(16)15(8(3)4)11(9)14-10/h5,7-8H,6H2,1-4H3.
What are the key properties of 1,7-di(propan-2-yl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one?
1,7-di(propan-2-yl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one has a molecular weight of 235.29 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-di(propan-2-yl)-4H-pyrimido[4,5-d][1,3]oxazin-2-one is sourced from PubChem (CID 121384086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).