4-[2-(3-hydroxypropylsulfanyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one

C10H17N3O3S — CID 136730532

IUPAC4-[2-(3-hydroxypropylsulfanyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCCSCCCO)nc[nH]c1=O
InChIInChI=1S/C10H17N3O3S/c1-16-8-9(12-7-13-10(8)15)11-3-6-17-5-2-4-14/h7,14H,2-6H2,1H3,(H2,11,12,13,15)
InChIKeyWDVBVBMWFVWQEV-UHFFFAOYSA-N
MW259.33 g/mol
LogP0.31
Rot. Bonds8

About 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one

4-[2-(3-hydroxypropylsulfanyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 136730532) has the molecular formula C10H17N3O3S and a molecular weight of 259.33 g/mol. Its IUPAC name is 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(3-hydroxypropylsulfanyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one
PubChem CID136730532
Molecular FormulaC10H17N3O3S
Molecular Weight259.33 g/mol
Exact Mass259.10
IUPAC Name4-[2-(3-hydroxypropylsulfanyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1c(NCCSCCCO)nc[nH]c1=O
InChIInChI=1S/C10H17N3O3S/c1-16-8-9(12-7-13-10(8)15)11-3-6-17-5-2-4-14/h7,14H,2-6H2,1H3,(H2,11,12,13,15)
InChIKeyWDVBVBMWFVWQEV-UHFFFAOYSA-N
XLogP0.31
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.33
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one (CID 136730532) is 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one is COc1c(NCCSCCCO)nc[nH]c1=O.
What is the InChIKey of 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is WDVBVBMWFVWQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3S/c1-16-8-9(12-7-13-10(8)15)11-3-6-17-5-2-4-14/h7,14H,2-6H2,1H3,(H2,11,12,13,15).
What are the key properties of 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one?
4-[2-(3-hydroxypropylsulfanyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 259.33 g/mol, XLogP of 0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 136730532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).