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

C10H17N3O2S — CID 136730535

IUPAC4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCCSCCCO)cc(=O)[nH]1
InChIInChI=1S/C10H17N3O2S/c1-8-12-9(7-10(15)13-8)11-3-6-16-5-2-4-14/h7,14H,2-6H2,1H3,(H2,11,12,13,15)
InChIKeyZSAKVQIPXYKGDK-UHFFFAOYSA-N
MW243.33 g/mol
LogP0.61
Rot. Bonds7

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

4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136730535) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2-methyl-1H-pyrimidin-6-one
PubChem CID136730535
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(NCCSCCCO)cc(=O)[nH]1
InChIInChI=1S/C10H17N3O2S/c1-8-12-9(7-10(15)13-8)11-3-6-16-5-2-4-14/h7,14H,2-6H2,1H3,(H2,11,12,13,15)
InChIKeyZSAKVQIPXYKGDK-UHFFFAOYSA-N
XLogP0.61
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 50.61
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

4-(3-hydroxybutan-2-ylsulfanyl)-2-methyl-1H-pyrimidin-6-one
CID 107771188
4-(3-hydroxy-2-methylpropyl)sulfanyl-2-methyl-1H-pyrimidin-6-one
CID 114578918
2-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114578923
4-(4-hydroxybutan-2-ylsulfanyl)-2-methyl-1H-pyrimidin-6-one
CID 114578928
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-methyl-1H-pyrimidin-6-one
CID 114578974
2-ethyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136730531
4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136730536
2-cyclopropyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136730538
4-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136805779
2-ethyl-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901134

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2-methyl-1H-pyrimidin-6-one (CID 136730535) is 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2-methyl-1H-pyrimidin-6-one is Cc1nc(NCCSCCCO)cc(=O)[nH]1.
What is the InChIKey of 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is ZSAKVQIPXYKGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-8-12-9(7-10(15)13-8)11-3-6-16-5-2-4-14/h7,14H,2-6H2,1H3,(H2,11,12,13,15).
What are the key properties of 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2-methyl-1H-pyrimidin-6-one?
4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 243.33 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136730535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).