4-[(3-hydroxyoxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one

C12H19N3O3 — CID 136675566

IUPAC4-[(3-hydroxyoxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCC2(O)CCOC2)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3/c1-8(2)11-14-9(5-10(16)15-11)13-6-12(17)3-4-18-7-12/h5,8,17H,3-4,6-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyNOEHBYFYTIJMRP-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.46
Rot. Bonds4

About 4-[(3-hydroxyoxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one

4-[(3-hydroxyoxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 136675566) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[(3-hydroxyoxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(3-hydroxyoxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
PubChem CID136675566
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[(3-hydroxyoxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(NCC2(O)CCOC2)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3/c1-8(2)11-14-9(5-10(16)15-11)13-6-12(17)3-4-18-7-12/h5,8,17H,3-4,6-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyNOEHBYFYTIJMRP-UHFFFAOYSA-N
XLogP0.46
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-hydroxyoxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-[(3-hydroxyoxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one (CID 136675566) is 4-[(3-hydroxyoxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(3-hydroxyoxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(3-hydroxyoxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(NCC2(O)CCOC2)cc(=O)[nH]1.
What is the InChIKey of 4-[(3-hydroxyoxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is NOEHBYFYTIJMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-8(2)11-14-9(5-10(16)15-11)13-6-12(17)3-4-18-7-12/h5,8,17H,3-4,6-7H2,1-2H3,(H2,13,14,15,16).
What are the key properties of 4-[(3-hydroxyoxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one?
4-[(3-hydroxyoxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 253.30 g/mol, XLogP of 0.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyoxolan-3-yl)methylamino]-2-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 136675566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).