2-cyclopropyl-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one

C12H17N3O3S — CID 136733807

IUPAC2-cyclopropyl-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(N2CCCS(=O)(=O)CC2)nc(C2CC2)[nH]1
InChIInChI=1S/C12H17N3O3S/c16-11-8-10(13-12(14-11)9-2-3-9)15-4-1-6-19(17,18)7-5-15/h8-9H,1-7H2,(H,13,14,16)
InChIKeyOKBXIQCHOPVHQP-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.27
Rot. Bonds2

About 2-cyclopropyl-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one

2-cyclopropyl-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one (PubChem CID 136733807) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-cyclopropyl-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopropyl-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
PubChem CID136733807
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-cyclopropyl-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one
SMILESO=c1cc(N2CCCS(=O)(=O)CC2)nc(C2CC2)[nH]1
InChIInChI=1S/C12H17N3O3S/c16-11-8-10(13-12(14-11)9-2-3-9)15-4-1-6-19(17,18)7-5-15/h8-9H,1-7H2,(H,13,14,16)
InChIKeyOKBXIQCHOPVHQP-UHFFFAOYSA-N
XLogP0.27
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopropyl-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one (CID 136733807) is 2-cyclopropyl-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopropyl-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopropyl-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one is O=c1cc(N2CCCS(=O)(=O)CC2)nc(C2CC2)[nH]1.
What is the InChIKey of 2-cyclopropyl-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
The InChIKey is OKBXIQCHOPVHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c16-11-8-10(13-12(14-11)9-2-3-9)15-4-1-6-19(17,18)7-5-15/h8-9H,1-7H2,(H,13,14,16).
What are the key properties of 2-cyclopropyl-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one?
2-cyclopropyl-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one has a molecular weight of 283.35 g/mol, XLogP of 0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-(1,1-dioxo-1,4-thiazepan-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136733807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).