1-[[5-(oxan-4-yl)pyrimidin-2-yl]amino]propan-2-one

C12H17N3O2 — CID 116975899

IUPAC1-[[5-(oxan-4-yl)pyrimidin-2-yl]amino]propan-2-one
SMILESCC(=O)CNc1ncc(C2CCOCC2)cn1
InChIInChI=1S/C12H17N3O2/c1-9(16)6-13-12-14-7-11(8-15-12)10-2-4-17-5-3-10/h7-8,10H,2-6H2,1H3,(H,13,14,15)
InChIKeyMJCXJXCXOXAQHJ-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.37
Rot. Bonds4

About 1-[[5-(oxan-4-yl)pyrimidin-2-yl]amino]propan-2-one

1-[[5-(oxan-4-yl)pyrimidin-2-yl]amino]propan-2-one (PubChem CID 116975899) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-[[5-(oxan-4-yl)pyrimidin-2-yl]amino]propan-2-one.

Molecular Properties

Compound Name1-[[5-(oxan-4-yl)pyrimidin-2-yl]amino]propan-2-one
PubChem CID116975899
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-[[5-(oxan-4-yl)pyrimidin-2-yl]amino]propan-2-one
SMILESCC(=O)CNc1ncc(C2CCOCC2)cn1
InChIInChI=1S/C12H17N3O2/c1-9(16)6-13-12-14-7-11(8-15-12)10-2-4-17-5-3-10/h7-8,10H,2-6H2,1H3,(H,13,14,15)
InChIKeyMJCXJXCXOXAQHJ-UHFFFAOYSA-N
XLogP1.37
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(oxan-4-yl)pyrimidin-2-yl]amino]propan-2-one?
The IUPAC name of 1-[[5-(oxan-4-yl)pyrimidin-2-yl]amino]propan-2-one (CID 116975899) is 1-[[5-(oxan-4-yl)pyrimidin-2-yl]amino]propan-2-one.
What is the SMILES notation for 1-[[5-(oxan-4-yl)pyrimidin-2-yl]amino]propan-2-one?
The canonical SMILES for 1-[[5-(oxan-4-yl)pyrimidin-2-yl]amino]propan-2-one is CC(=O)CNc1ncc(C2CCOCC2)cn1.
What is the InChIKey of 1-[[5-(oxan-4-yl)pyrimidin-2-yl]amino]propan-2-one?
The InChIKey is MJCXJXCXOXAQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9(16)6-13-12-14-7-11(8-15-12)10-2-4-17-5-3-10/h7-8,10H,2-6H2,1H3,(H,13,14,15).
What are the key properties of 1-[[5-(oxan-4-yl)pyrimidin-2-yl]amino]propan-2-one?
1-[[5-(oxan-4-yl)pyrimidin-2-yl]amino]propan-2-one has a molecular weight of 235.29 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(oxan-4-yl)pyrimidin-2-yl]amino]propan-2-one is sourced from PubChem (CID 116975899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).