5-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one

C8H13N3O2S — CID 114578912

IUPAC5-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
SMILESCC(CO)CSc1nc[nH]c(=O)c1N
InChIInChI=1S/C8H13N3O2S/c1-5(2-12)3-14-8-6(9)7(13)10-4-11-8/h4-5,12H,2-3,9H2,1H3,(H,10,11,13)
InChIKeyNRYOHYVGESJBJH-UHFFFAOYSA-N
MW215.28 g/mol
LogP0.07
Rot. Bonds4

About 5-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one

5-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 114578912) has the molecular formula C8H13N3O2S and a molecular weight of 215.28 g/mol. Its IUPAC name is 5-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID114578912
Molecular FormulaC8H13N3O2S
Molecular Weight215.28 g/mol
Exact Mass215.07
IUPAC Name5-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
SMILESCC(CO)CSc1nc[nH]c(=O)c1N
InChIInChI=1S/C8H13N3O2S/c1-5(2-12)3-14-8-6(9)7(13)10-4-11-8/h4-5,12H,2-3,9H2,1H3,(H,10,11,13)
InChIKeyNRYOHYVGESJBJH-UHFFFAOYSA-N
XLogP0.07
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.28
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-3-methylbutanoic acid
CID 105355278
5-amino-4-(3-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 107771145
3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoic acid
CID 114574069
methyl 3-[(5-amino-6-oxo-1H-pyrimidin-4-yl)sulfanyl]-2-methylpropanoate
CID 114574119
5-amino-4-(2-hydroxyethylsulfanyl)-1H-pyrimidin-6-one
CID 114578902
5-bromo-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114578910
4-(3-hydroxy-2-methylpropyl)sulfanyl-5-iodo-1H-pyrimidin-6-one
CID 114578911
5-chloro-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114578916
4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one
CID 114578917
5-amino-4-(4-hydroxybutan-2-ylsulfanyl)-1H-pyrimidin-6-one
CID 114578922
5-amino-4-(3-hydroxypropylsulfanyl)-1H-pyrimidin-6-one
CID 114578932
5-amino-4-(2,3-dihydroxypropylsulfanyl)-1H-pyrimidin-6-one
CID 114578950

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one (CID 114578912) is 5-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one is CC(CO)CSc1nc[nH]c(=O)c1N.
What is the InChIKey of 5-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is NRYOHYVGESJBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3O2S/c1-5(2-12)3-14-8-6(9)7(13)10-4-11-8/h4-5,12H,2-3,9H2,1H3,(H,10,11,13).
What are the key properties of 5-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one?
5-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 215.28 g/mol, XLogP of 0.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(3-hydroxy-2-methylpropyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 114578912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).