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

C12H19N3O3 — CID 136976512

IUPAC2-ethyl-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one
SMILESCCc1nc(NCC2(O)CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3/c1-2-9-14-10(7-11(16)15-9)13-8-12(17)3-5-18-6-4-12/h7,17H,2-6,8H2,1H3,(H2,13,14,15,16)
InChIKeyUDAPAKZAYAMMJB-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.29
Rot. Bonds4

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

2-ethyl-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136976512) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-ethyl-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136976512
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-ethyl-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one
SMILESCCc1nc(NCC2(O)CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3/c1-2-9-14-10(7-11(16)15-9)13-8-12(17)3-5-18-6-4-12/h7,17H,2-6,8H2,1H3,(H2,13,14,15,16)
InChIKeyUDAPAKZAYAMMJB-UHFFFAOYSA-N
XLogP0.29
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 ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one (CID 136976512) is 2-ethyl-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one is CCc1nc(NCC2(O)CCOCC2)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is UDAPAKZAYAMMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-9-14-10(7-11(16)15-9)13-8-12(17)3-5-18-6-4-12/h7,17H,2-6,8H2,1H3,(H2,13,14,15,16).
What are the key properties of 2-ethyl-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one?
2-ethyl-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 253.30 g/mol, XLogP of 0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(4-hydroxyoxan-4-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136976512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).