2-cyclopropyl-4-(1,4-oxazepane-4-carbonyl)-1H-pyrimidin-6-one

C13H17N3O3 — CID 154865555

IUPAC2-cyclopropyl-4-(1,4-oxazepane-4-carbonyl)-1H-pyrimidin-6-one
SMILESO=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCCOCC1
InChIInChI=1S/C13H17N3O3/c17-11-8-10(14-12(15-11)9-2-3-9)13(18)16-4-1-6-19-7-5-16/h8-9H,1-7H2,(H,14,15,17)
InChIKeyXOOLJWYCNZLBNK-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.51
Rot. Bonds2

About 2-cyclopropyl-4-(1,4-oxazepane-4-carbonyl)-1H-pyrimidin-6-one

2-cyclopropyl-4-(1,4-oxazepane-4-carbonyl)-1H-pyrimidin-6-one (PubChem CID 154865555) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-cyclopropyl-4-(1,4-oxazepane-4-carbonyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-(1,4-oxazepane-4-carbonyl)-1H-pyrimidin-6-one
PubChem CID154865555
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-cyclopropyl-4-(1,4-oxazepane-4-carbonyl)-1H-pyrimidin-6-one
SMILESO=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCCOCC1
InChIInChI=1S/C13H17N3O3/c17-11-8-10(14-12(15-11)9-2-3-9)13(18)16-4-1-6-19-7-5-16/h8-9H,1-7H2,(H,14,15,17)
InChIKeyXOOLJWYCNZLBNK-UHFFFAOYSA-N
XLogP0.51
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(1,4-oxazepane-4-carbonyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-(1,4-oxazepane-4-carbonyl)-1H-pyrimidin-6-one (CID 154865555) is 2-cyclopropyl-4-(1,4-oxazepane-4-carbonyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-(1,4-oxazepane-4-carbonyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-(1,4-oxazepane-4-carbonyl)-1H-pyrimidin-6-one is O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCCOCC1.
What is the InChIKey of 2-cyclopropyl-4-(1,4-oxazepane-4-carbonyl)-1H-pyrimidin-6-one?
The InChIKey is XOOLJWYCNZLBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c17-11-8-10(14-12(15-11)9-2-3-9)13(18)16-4-1-6-19-7-5-16/h8-9H,1-7H2,(H,14,15,17).
What are the key properties of 2-cyclopropyl-4-(1,4-oxazepane-4-carbonyl)-1H-pyrimidin-6-one?
2-cyclopropyl-4-(1,4-oxazepane-4-carbonyl)-1H-pyrimidin-6-one has a molecular weight of 263.30 g/mol, XLogP of 0.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(1,4-oxazepane-4-carbonyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 154865555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).