2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide

C16H21N5O3S — CID 1409079

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2cc(=O)[nH]c(=O)n2CC(C)C)n1
InChIInChI=1S/C16H21N5O3S/c1-9(2)7-21-12(6-13(22)20-16(21)24)19-14(23)8-25-15-17-10(3)5-11(4)18-15/h5-6,9H,7-8H2,1-4H3,(H,19,23)(H,20,22,24)
InChIKeyLQMCAJPSXHIBFP-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.33
Rot. Bonds6

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide (PubChem CID 1409079) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide
PubChem CID1409079
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide
SMILESCc1cc(C)nc(SCC(=O)Nc2cc(=O)[nH]c(=O)n2CC(C)C)n1
InChIInChI=1S/C16H21N5O3S/c1-9(2)7-21-12(6-13(22)20-16(21)24)19-14(23)8-25-15-17-10(3)5-11(4)18-15/h5-6,9H,7-8H2,1-4H3,(H,19,23)(H,20,22,24)
InChIKeyLQMCAJPSXHIBFP-UHFFFAOYSA-N
XLogP1.33
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide (CID 1409079) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide is Cc1cc(C)nc(SCC(=O)Nc2cc(=O)[nH]c(=O)n2CC(C)C)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide?
The InChIKey is LQMCAJPSXHIBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-9(2)7-21-12(6-13(22)20-16(21)24)19-14(23)8-25-15-17-10(3)5-11(4)18-15/h5-6,9H,7-8H2,1-4H3,(H,19,23)(H,20,22,24).
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide has a molecular weight of 363.44 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[3-(2-methylpropyl)-2,6-dioxopyrimidin-4-yl]acetamide is sourced from PubChem (CID 1409079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).