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

C11H17N3O3 — CID 136675562

IUPAC2-ethyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESCCc1nc(NCC2(O)CCOC2)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O3/c1-2-8-13-9(5-10(15)14-8)12-6-11(16)3-4-17-7-11/h5,16H,2-4,6-7H2,1H3,(H2,12,13,14,15)
InChIKeyNDSNBLHSILHJPV-UHFFFAOYSA-N
MW239.27 g/mol
LogP-0.10
Rot. Bonds4

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

2-ethyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136675562) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-ethyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136675562
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-ethyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESCCc1nc(NCC2(O)CCOC2)cc(=O)[nH]1
InChIInChI=1S/C11H17N3O3/c1-2-8-13-9(5-10(15)14-8)12-6-11(16)3-4-17-7-11/h5,16H,2-4,6-7H2,1H3,(H2,12,13,14,15)
InChIKeyNDSNBLHSILHJPV-UHFFFAOYSA-N
XLogP-0.10
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one (CID 136675562) is 2-ethyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one is CCc1nc(NCC2(O)CCOC2)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is NDSNBLHSILHJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-2-8-13-9(5-10(15)14-8)12-6-11(16)3-4-17-7-11/h5,16H,2-4,6-7H2,1H3,(H2,12,13,14,15).
What are the key properties of 2-ethyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one?
2-ethyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 239.27 g/mol, XLogP of -0.10, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136675562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).