4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one

C9H13N3O3 — CID 136956243

IUPAC4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCC2COCCO2)nc[nH]1
InChIInChI=1S/C9H13N3O3/c13-9-3-8(11-6-12-9)10-4-7-5-14-1-2-15-7/h3,6-7H,1-2,4-5H2,(H2,10,11,12,13)
InChIKeySLBHUVLPCUDREN-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.40
Rot. Bonds3

About 4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one

4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one (PubChem CID 136956243) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is 4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one
PubChem CID136956243
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Name4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one
SMILESO=c1cc(NCC2COCCO2)nc[nH]1
InChIInChI=1S/C9H13N3O3/c13-9-3-8(11-6-12-9)10-4-7-5-14-1-2-15-7/h3,6-7H,1-2,4-5H2,(H2,10,11,12,13)
InChIKeySLBHUVLPCUDREN-UHFFFAOYSA-N
XLogP-0.40
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one?
The IUPAC name of 4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one (CID 136956243) is 4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one is O=c1cc(NCC2COCCO2)nc[nH]1.
What is the InChIKey of 4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one?
The InChIKey is SLBHUVLPCUDREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c13-9-3-8(11-6-12-9)10-4-7-5-14-1-2-15-7/h3,6-7H,1-2,4-5H2,(H2,10,11,12,13).
What are the key properties of 4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one?
4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one has a molecular weight of 211.22 g/mol, XLogP of -0.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-dioxan-2-ylmethylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136956243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).