2-ethyl-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one

C12H19N3O3 — CID 137003318

IUPAC2-ethyl-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
SMILESCCc1nc(NC2(CO)CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3/c1-2-9-13-10(7-11(17)14-9)15-12(8-16)3-5-18-6-4-12/h7,16H,2-6,8H2,1H3,(H2,13,14,15,17)
InChIKeyUEMLHYNPOWQBJX-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.29
Rot. Bonds4

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

2-ethyl-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one (PubChem CID 137003318) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-ethyl-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
PubChem CID137003318
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-ethyl-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one
SMILESCCc1nc(NC2(CO)CCOCC2)cc(=O)[nH]1
InChIInChI=1S/C12H19N3O3/c1-2-9-13-10(7-11(17)14-9)15-12(8-16)3-5-18-6-4-12/h7,16H,2-6,8H2,1H3,(H2,13,14,15,17)
InChIKeyUEMLHYNPOWQBJX-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-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one (CID 137003318) is 2-ethyl-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one is CCc1nc(NC2(CO)CCOCC2)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one?
The InChIKey is UEMLHYNPOWQBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-9-13-10(7-11(17)14-9)15-12(8-16)3-5-18-6-4-12/h7,16H,2-6,8H2,1H3,(H2,13,14,15,17).
What are the key properties of 2-ethyl-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one?
2-ethyl-4-[[4-(hydroxymethyl)oxan-4-yl]amino]-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-(hydroxymethyl)oxan-4-yl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 137003318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).