2-ethyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one

C11H19N3O2S — CID 136730531

IUPAC2-ethyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESCCc1nc(NCCSCCCO)cc(=O)[nH]1
InChIInChI=1S/C11H19N3O2S/c1-2-9-13-10(8-11(16)14-9)12-4-7-17-6-3-5-15/h8,15H,2-7H2,1H3,(H2,12,13,14,16)
InChIKeyOMQSAPCFXCQQQI-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.86
Rot. Bonds8

About 2-ethyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one

2-ethyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one (PubChem CID 136730531) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-ethyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one
PubChem CID136730531
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name2-ethyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one
SMILESCCc1nc(NCCSCCCO)cc(=O)[nH]1
InChIInChI=1S/C11H19N3O2S/c1-2-9-13-10(8-11(16)14-9)12-4-7-17-6-3-5-15/h8,15H,2-7H2,1H3,(H2,12,13,14,16)
InChIKeyOMQSAPCFXCQQQI-UHFFFAOYSA-N
XLogP0.86
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771121
2-ethyl-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one
CID 114578903
4-(3-hydroxy-2-methylpropyl)sulfanyl-2-propan-2-yl-1H-pyrimidin-6-one
CID 114578909
2-ethyl-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114578913
4-(4-hydroxybutan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 114578919
2-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114578923
4-(3-hydroxypropylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 114578929
2-ethyl-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one
CID 114578933
4-(3-hydroxypropylsulfanyl)-2-methyl-1H-pyrimidin-6-one
CID 114578938
4-(1-hydroxypropan-2-ylsulfanyl)-2-propan-2-yl-1H-pyrimidin-6-one
CID 114578965
2-ethyl-4-(1-hydroxypropan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114578969
4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2-methyl-1H-pyrimidin-6-one
CID 136730535

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one (CID 136730531) is 2-ethyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one is CCc1nc(NCCSCCCO)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
The InChIKey is OMQSAPCFXCQQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-2-9-13-10(8-11(16)14-9)12-4-7-17-6-3-5-15/h8,15H,2-7H2,1H3,(H2,12,13,14,16).
What are the key properties of 2-ethyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one?
2-ethyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one has a molecular weight of 257.36 g/mol, XLogP of 0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136730531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).