6-amino-1-benzyl-5-(4-methylsulfinylbutan-2-ylamino)pyrimidine-2,4-dione

C16H22N4O3S — CID 113254298

IUPAC6-amino-1-benzyl-5-(4-methylsulfinylbutan-2-ylamino)pyrimidine-2,4-dione
SMILESCC(CCS(C)=O)Nc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H22N4O3S/c1-11(8-9-24(2)23)18-13-14(17)20(16(22)19-15(13)21)10-12-6-4-3-5-7-12/h3-7,11,18H,8-10,17H2,1-2H3,(H,19,21,22)
InChIKeyOVJSUHPGZZIBOK-UHFFFAOYSA-N
MW350.44 g/mol
LogP0.74
Rot. Bonds7

About 6-amino-1-benzyl-5-(4-methylsulfinylbutan-2-ylamino)pyrimidine-2,4-dione

6-amino-1-benzyl-5-(4-methylsulfinylbutan-2-ylamino)pyrimidine-2,4-dione (PubChem CID 113254298) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-(4-methylsulfinylbutan-2-ylamino)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-1-benzyl-5-(4-methylsulfinylbutan-2-ylamino)pyrimidine-2,4-dione
PubChem CID113254298
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name6-amino-1-benzyl-5-(4-methylsulfinylbutan-2-ylamino)pyrimidine-2,4-dione
SMILESCC(CCS(C)=O)Nc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H22N4O3S/c1-11(8-9-24(2)23)18-13-14(17)20(16(22)19-15(13)21)10-12-6-4-3-5-7-12/h3-7,11,18H,8-10,17H2,1-2H3,(H,19,21,22)
InChIKeyOVJSUHPGZZIBOK-UHFFFAOYSA-N
XLogP0.74
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-amino-1-benzyl-5-(methylamino)pyrimidine-2,4-dione
CID 726225
6-amino-1-benzyl-5-(benzylamino)pyrimidine-2,4-dione
CID 2344558
6-amino-1-benzyl-5-(butylamino)pyrimidine-2,4-dione
CID 3828480
6-amino-1-benzyl-5-(2-chloroprop-2-enylamino)pyrimidine-2,4-dione
CID 115637277
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-2,2-diphenylacetamide
CID 4816328
6-amino-1-ethyl-5-(heptan-2-ylamino)pyrimidine-2,4-dione
CID 60649196
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-4-methyl-N-(3-methylbutyl)pentanamide
CID 9101793
(3R)-N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methyl-3-phenylbutanamide
CID 8025303
6-amino-1-benzyl-5-[(2-methyloxolan-3-yl)methylamino]pyrimidine-2,4-dione
CID 114106337
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-benzyl-2-methylpentanamide
CID 112761031
6-amino-1-benzyl-5-[(3-methylsulfanylcyclopentyl)amino]pyrimidine-2,4-dione
CID 113244152
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-methylpropanamide
CID 52895782

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-(4-methylsulfinylbutan-2-ylamino)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-1-benzyl-5-(4-methylsulfinylbutan-2-ylamino)pyrimidine-2,4-dione (CID 113254298) is 6-amino-1-benzyl-5-(4-methylsulfinylbutan-2-ylamino)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-1-benzyl-5-(4-methylsulfinylbutan-2-ylamino)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-1-benzyl-5-(4-methylsulfinylbutan-2-ylamino)pyrimidine-2,4-dione is CC(CCS(C)=O)Nc1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of 6-amino-1-benzyl-5-(4-methylsulfinylbutan-2-ylamino)pyrimidine-2,4-dione?
The InChIKey is OVJSUHPGZZIBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c1-11(8-9-24(2)23)18-13-14(17)20(16(22)19-15(13)21)10-12-6-4-3-5-7-12/h3-7,11,18H,8-10,17H2,1-2H3,(H,19,21,22).
What are the key properties of 6-amino-1-benzyl-5-(4-methylsulfinylbutan-2-ylamino)pyrimidine-2,4-dione?
6-amino-1-benzyl-5-(4-methylsulfinylbutan-2-ylamino)pyrimidine-2,4-dione has a molecular weight of 350.44 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1-benzyl-5-(4-methylsulfinylbutan-2-ylamino)pyrimidine-2,4-dione is sourced from PubChem (CID 113254298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).