2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one

C9H13N3O3S — CID 116551916

IUPAC2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)c1cncnc1
InChIInChI=1S/C9H13N3O3S/c1-16(14,15)3-2-8(10)9(13)7-4-11-6-12-5-7/h4-6,8H,2-3,10H2,1H3
InChIKeyUQPVWCCPVZIZRH-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.58
Rot. Bonds5

About 2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one

2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one (PubChem CID 116551916) has the molecular formula C9H13N3O3S and a molecular weight of 243.29 g/mol. Its IUPAC name is 2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one.

Molecular Properties

Compound Name2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one
PubChem CID116551916
Molecular FormulaC9H13N3O3S
Molecular Weight243.29 g/mol
Exact Mass243.07
IUPAC Name2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one
SMILESCS(=O)(=O)CCC(N)C(=O)c1cncnc1
InChIInChI=1S/C9H13N3O3S/c1-16(14,15)3-2-8(10)9(13)7-4-11-6-12-5-7/h4-6,8H,2-3,10H2,1H3
InChIKeyUQPVWCCPVZIZRH-UHFFFAOYSA-N
XLogP-0.58
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-amino-1-(4-chlorophenyl)-4-methylsulfonylbutan-1-one
CID 116551933
2-amino-4-methylsulfonyl-1-pyrazin-2-ylbutan-1-one
CID 116552025
2-amino-1-(3-fluoro-4-pyridinyl)-4-methylsulfonylbutan-1-one
CID 116551972
2-amino-1-(3-fluorophenyl)-4-methylsulfonylbutan-1-one
CID 116552047
2-amino-1-isoquinolin-5-yl-4-methylsulfonylbutan-1-one
CID 116552118
2-hydroxy-1-pyrimidin-5-ylbutan-1-one
CID 103452977
2-amino-4-methylsulfonyl-1-(3-propan-2-yloxyphenyl)butan-1-one
CID 116552038
2-propyl-1-pyrimidin-5-ylpentan-1-one
CID 114965876
2-amino-4-methylsulfonyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 106784634
2-amino-1-(2,5-difluorophenyl)-4-methylsulfonylbutan-1-one
CID 116551905
2-amino-1-(3-chlorothiophen-2-yl)-4-methylsulfonylbutan-1-one
CID 107361370
2-amino-4-methylsulfonyl-1-quinolin-5-ylbutan-1-one
CID 116552040

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one?
The IUPAC name of 2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one (CID 116551916) is 2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one.
What is the SMILES notation for 2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one?
The canonical SMILES for 2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one is CS(=O)(=O)CCC(N)C(=O)c1cncnc1.
What is the InChIKey of 2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one?
The InChIKey is UQPVWCCPVZIZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S/c1-16(14,15)3-2-8(10)9(13)7-4-11-6-12-5-7/h4-6,8H,2-3,10H2,1H3.
What are the key properties of 2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one?
2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one has a molecular weight of 243.29 g/mol, XLogP of -0.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methylsulfonyl-1-pyrimidin-5-ylbutan-1-one is sourced from PubChem (CID 116551916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).