6-amino-3-methyl-1-(2-methylpropyl)-5-(2-phenylsulfanylacetyl)pyrimidine-2,4-dione

C17H21N3O3S — CID 2116311

IUPAC6-amino-3-methyl-1-(2-methylpropyl)-5-(2-phenylsulfanylacetyl)pyrimidine-2,4-dione
SMILESCC(C)Cn1c(N)c(C(=O)CSc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C17H21N3O3S/c1-11(2)9-20-15(18)14(16(22)19(3)17(20)23)13(21)10-24-12-7-5-4-6-8-12/h4-8,11H,9-10,18H2,1-3H3
InChIKeyLJFMBSRWXNSEBO-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.76
Rot. Bonds6

About 6-amino-3-methyl-1-(2-methylpropyl)-5-(2-phenylsulfanylacetyl)pyrimidine-2,4-dione

6-amino-3-methyl-1-(2-methylpropyl)-5-(2-phenylsulfanylacetyl)pyrimidine-2,4-dione (PubChem CID 2116311) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 6-amino-3-methyl-1-(2-methylpropyl)-5-(2-phenylsulfanylacetyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-3-methyl-1-(2-methylpropyl)-5-(2-phenylsulfanylacetyl)pyrimidine-2,4-dione
PubChem CID2116311
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name6-amino-3-methyl-1-(2-methylpropyl)-5-(2-phenylsulfanylacetyl)pyrimidine-2,4-dione
SMILESCC(C)Cn1c(N)c(C(=O)CSc2ccccc2)c(=O)n(C)c1=O
InChIInChI=1S/C17H21N3O3S/c1-11(2)9-20-15(18)14(16(22)19(3)17(20)23)13(21)10-24-12-7-5-4-6-8-12/h4-8,11H,9-10,18H2,1-3H3
InChIKeyLJFMBSRWXNSEBO-UHFFFAOYSA-N
XLogP1.76
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methyl-1-(2-methylpropyl)-5-(2-phenylsulfanylacetyl)pyrimidine-2,4-dione?
The IUPAC name of 6-amino-3-methyl-1-(2-methylpropyl)-5-(2-phenylsulfanylacetyl)pyrimidine-2,4-dione (CID 2116311) is 6-amino-3-methyl-1-(2-methylpropyl)-5-(2-phenylsulfanylacetyl)pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-3-methyl-1-(2-methylpropyl)-5-(2-phenylsulfanylacetyl)pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-3-methyl-1-(2-methylpropyl)-5-(2-phenylsulfanylacetyl)pyrimidine-2,4-dione is CC(C)Cn1c(N)c(C(=O)CSc2ccccc2)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-3-methyl-1-(2-methylpropyl)-5-(2-phenylsulfanylacetyl)pyrimidine-2,4-dione?
The InChIKey is LJFMBSRWXNSEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-11(2)9-20-15(18)14(16(22)19(3)17(20)23)13(21)10-24-12-7-5-4-6-8-12/h4-8,11H,9-10,18H2,1-3H3.
What are the key properties of 6-amino-3-methyl-1-(2-methylpropyl)-5-(2-phenylsulfanylacetyl)pyrimidine-2,4-dione?
6-amino-3-methyl-1-(2-methylpropyl)-5-(2-phenylsulfanylacetyl)pyrimidine-2,4-dione has a molecular weight of 347.44 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methyl-1-(2-methylpropyl)-5-(2-phenylsulfanylacetyl)pyrimidine-2,4-dione is sourced from PubChem (CID 2116311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).