4,5-diamino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C12H19N5O2S — CID 135772493

IUPAC4,5-diamino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1nc(SCC(=O)N2CCCCCC2)[nH]c(=O)c1N
InChIInChI=1S/C12H19N5O2S/c13-9-10(14)15-12(16-11(9)19)20-7-8(18)17-5-3-1-2-4-6-17/h1-7,13H2,(H3,14,15,16,19)
InChIKeyOXVYAORHDYXMIW-UHFFFAOYSA-N
MW297.38 g/mol
LogP0.43
Rot. Bonds3

About 4,5-diamino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4,5-diamino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135772493) has the molecular formula C12H19N5O2S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4,5-diamino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4,5-diamino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135772493
Molecular FormulaC12H19N5O2S
Molecular Weight297.38 g/mol
Exact Mass297.13
IUPAC Name4,5-diamino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESNc1nc(SCC(=O)N2CCCCCC2)[nH]c(=O)c1N
InChIInChI=1S/C12H19N5O2S/c13-9-10(14)15-12(16-11(9)19)20-7-8(18)17-5-3-1-2-4-6-17/h1-7,13H2,(H3,14,15,16,19)
InChIKeyOXVYAORHDYXMIW-UHFFFAOYSA-N
XLogP0.43
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4,5-diamino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135772493) is 4,5-diamino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4,5-diamino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4,5-diamino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is Nc1nc(SCC(=O)N2CCCCCC2)[nH]c(=O)c1N.
What is the InChIKey of 4,5-diamino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is OXVYAORHDYXMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2S/c13-9-10(14)15-12(16-11(9)19)20-7-8(18)17-5-3-1-2-4-6-17/h1-7,13H2,(H3,14,15,16,19).
What are the key properties of 4,5-diamino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4,5-diamino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 297.38 g/mol, XLogP of 0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-2-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135772493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).