6-amino-5-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione

C12H15N7O3S — CID 2448990

IUPAC6-amino-5-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)CSc2nc(N)cc(N)n2)c(=O)n(C)c1=O
InChIInChI=1S/C12H15N7O3S/c1-18-9(15)8(10(21)19(2)12(18)22)5(20)4-23-11-16-6(13)3-7(14)17-11/h3H,4,15H2,1-2H3,(H4,13,14,16,17)
InChIKeyNSZHTSDMOBELSE-UHFFFAOYSA-N
MW337.37 g/mol
LogP-1.40
Rot. Bonds4

About 6-amino-5-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione

6-amino-5-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 2448990) has the molecular formula C12H15N7O3S and a molecular weight of 337.37 g/mol. Its IUPAC name is 6-amino-5-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID2448990
Molecular FormulaC12H15N7O3S
Molecular Weight337.37 g/mol
Exact Mass337.10
IUPAC Name6-amino-5-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1c(N)c(C(=O)CSc2nc(N)cc(N)n2)c(=O)n(C)c1=O
InChIInChI=1S/C12H15N7O3S/c1-18-9(15)8(10(21)19(2)12(18)22)5(20)4-23-11-16-6(13)3-7(14)17-11/h3H,4,15H2,1-2H3,(H4,13,14,16,17)
InChIKeyNSZHTSDMOBELSE-UHFFFAOYSA-N
XLogP-1.40
TPSA164.91 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.37
LogP ≤ 5-1.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 6-amino-5-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

6-Amino-5-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 2419546
6-Amino-3-methyl-1-(2-methylpropyl)-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione
CID 8898403
6-Amino-1-cyclopropyl-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione
CID 9360297
6-Amino-1-ethyl-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione
CID 8011400
6-Amino-1,3-dimethyl-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione
CID 2630111
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(methylcarbamoyl)acetamide
CID 2641428
6-Amino-3-methyl-1-propyl-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione
CID 8112265
6-Amino-1-propyl-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione
CID 8112305
6-Amino-1-methyl-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione
CID 8133994
6-Amino-1,3-dimethyl-5-(2-pyrimidin-2-ylsulfanylpropanoyl)pyrimidine-2,4-dione
CID 17441815
3-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-methylpyrrolidine-2,5-dione
CID 18893856
6-Amino-1-(2-methylpropyl)-5-(2-pyrimidin-2-ylsulfanylacetyl)pyrimidine-2,4-dione
CID 24569526

Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione (CID 2448990) is 6-amino-5-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N)c(C(=O)CSc2nc(N)cc(N)n2)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is NSZHTSDMOBELSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7O3S/c1-18-9(15)8(10(21)19(2)12(18)22)5(20)4-23-11-16-6(13)3-7(14)17-11/h3H,4,15H2,1-2H3,(H4,13,14,16,17).
What are the key properties of 6-amino-5-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 337.37 g/mol, XLogP of -1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 2448990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).