2-ethyl-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one

C11H19N3O2S — CID 136901134

IUPAC2-ethyl-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCCc1nc(NC(C)C(CO)SC)cc(=O)[nH]1
InChIInChI=1S/C11H19N3O2S/c1-4-9-13-10(5-11(16)14-9)12-7(2)8(6-15)17-3/h5,7-8,15H,4,6H2,1-3H3,(H2,12,13,14,16)
InChIKeyUIHODOJSXHMRRP-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.86
Rot. Bonds6

About 2-ethyl-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one

2-ethyl-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136901134) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-ethyl-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-ethyl-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136901134
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name2-ethyl-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCCc1nc(NC(C)C(CO)SC)cc(=O)[nH]1
InChIInChI=1S/C11H19N3O2S/c1-4-9-13-10(5-11(16)14-9)12-7(2)8(6-15)17-3/h5,7-8,15H,4,6H2,1-3H3,(H2,12,13,14,16)
InChIKeyUIHODOJSXHMRRP-UHFFFAOYSA-N
XLogP0.86
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
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

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Related Compounds

2-[2-(ethylamino)-4-hydroxybutyl]sulfanyl-1H-pyrimidin-6-one
CID 64900395
2-[4-hydroxy-2-(propylamino)butyl]sulfanyl-1H-pyrimidin-6-one
CID 64900397
2-ethyl-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114578923
2-ethyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136730531
4-[2-(3-hydroxypropylsulfanyl)ethylamino]-2-methyl-1H-pyrimidin-6-one
CID 136730535
2-cyclopropyl-4-[2-(3-hydroxypropylsulfanyl)ethylamino]-1H-pyrimidin-6-one
CID 136730538
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-methyl-1H-pyrimidin-6-one
CID 136901135
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901138
2-cyclopropyl-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136901141
4-(4-hydroxybutan-2-ylamino)-2-methyl-1H-pyrimidin-6-one
CID 136957058
4-(1-hydroxypentan-3-ylamino)-2-methyl-1H-pyrimidin-6-one
CID 136957293
2-ethyl-4-(1-hydroxybutan-2-ylamino)-1H-pyrimidin-6-one
CID 136973933

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 2-ethyl-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one (CID 136901134) is 2-ethyl-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-ethyl-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 2-ethyl-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one is CCc1nc(NC(C)C(CO)SC)cc(=O)[nH]1.
What is the InChIKey of 2-ethyl-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is UIHODOJSXHMRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-4-9-13-10(5-11(16)14-9)12-7(2)8(6-15)17-3/h5,7-8,15H,4,6H2,1-3H3,(H2,12,13,14,16).
What are the key properties of 2-ethyl-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one?
2-ethyl-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 257.36 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136901134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).