4-[(2,2-dimethyloxan-4-yl)amino]-2-ethyl-1H-pyrimidin-6-one

C13H21N3O2 — CID 137016609

IUPAC4-[(2,2-dimethyloxan-4-yl)amino]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(NC2CCOC(C)(C)C2)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O2/c1-4-10-15-11(7-12(17)16-10)14-9-5-6-18-13(2,3)8-9/h7,9H,4-6,8H2,1-3H3,(H2,14,15,16,17)
InChIKeyKZRHIWSKYWBWHZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.70
Rot. Bonds3

About 4-[(2,2-dimethyloxan-4-yl)amino]-2-ethyl-1H-pyrimidin-6-one

4-[(2,2-dimethyloxan-4-yl)amino]-2-ethyl-1H-pyrimidin-6-one (PubChem CID 137016609) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[(2,2-dimethyloxan-4-yl)amino]-2-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,2-dimethyloxan-4-yl)amino]-2-ethyl-1H-pyrimidin-6-one
PubChem CID137016609
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-[(2,2-dimethyloxan-4-yl)amino]-2-ethyl-1H-pyrimidin-6-one
SMILESCCc1nc(NC2CCOC(C)(C)C2)cc(=O)[nH]1
InChIInChI=1S/C13H21N3O2/c1-4-10-15-11(7-12(17)16-10)14-9-5-6-18-13(2,3)8-9/h7,9H,4-6,8H2,1-3H3,(H2,14,15,16,17)
InChIKeyKZRHIWSKYWBWHZ-UHFFFAOYSA-N
XLogP1.70
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyloxan-4-yl)amino]-2-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,2-dimethyloxan-4-yl)amino]-2-ethyl-1H-pyrimidin-6-one (CID 137016609) is 4-[(2,2-dimethyloxan-4-yl)amino]-2-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,2-dimethyloxan-4-yl)amino]-2-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,2-dimethyloxan-4-yl)amino]-2-ethyl-1H-pyrimidin-6-one is CCc1nc(NC2CCOC(C)(C)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[(2,2-dimethyloxan-4-yl)amino]-2-ethyl-1H-pyrimidin-6-one?
The InChIKey is KZRHIWSKYWBWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-10-15-11(7-12(17)16-10)14-9-5-6-18-13(2,3)8-9/h7,9H,4-6,8H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 4-[(2,2-dimethyloxan-4-yl)amino]-2-ethyl-1H-pyrimidin-6-one?
4-[(2,2-dimethyloxan-4-yl)amino]-2-ethyl-1H-pyrimidin-6-one has a molecular weight of 251.33 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyloxan-4-yl)amino]-2-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137016609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).