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

C12H17N3O3 — CID 136675568

IUPAC2-cyclopropyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCC2(O)CCOC2)nc(C2CC2)[nH]1
InChIInChI=1S/C12H17N3O3/c16-10-5-9(14-11(15-10)8-1-2-8)13-6-12(17)3-4-18-7-12/h5,8,17H,1-4,6-7H2,(H2,13,14,15,16)
InChIKeyRHMIXVKNOXFENB-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.21
Rot. Bonds4

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

2-cyclopropyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136675568) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-cyclopropyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136675568
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-cyclopropyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1cc(NCC2(O)CCOC2)nc(C2CC2)[nH]1
InChIInChI=1S/C12H17N3O3/c16-10-5-9(14-11(15-10)8-1-2-8)13-6-12(17)3-4-18-7-12/h5,8,17H,1-4,6-7H2,(H2,13,14,15,16)
InChIKeyRHMIXVKNOXFENB-UHFFFAOYSA-N
XLogP0.21
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one (CID 136675568) is 2-cyclopropyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one is O=c1cc(NCC2(O)CCOC2)nc(C2CC2)[nH]1.
What is the InChIKey of 2-cyclopropyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is RHMIXVKNOXFENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-10-5-9(14-11(15-10)8-1-2-8)13-6-12(17)3-4-18-7-12/h5,8,17H,1-4,6-7H2,(H2,13,14,15,16).
What are the key properties of 2-cyclopropyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one?
2-cyclopropyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 251.29 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[(3-hydroxyoxolan-3-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136675568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).