2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetic acid

C17H16N4O4S — CID 7199570

IUPAC2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetic acid
SMILESCc1ccc(-c2nc(SCC(=O)O)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C17H16N4O4S/c1-9-4-6-10(7-5-9)13-18-14-12(15(19-13)26-8-11(22)23)16(24)21(3)17(25)20(14)2/h4-7H,8H2,1-3H3,(H,22,23)
InChIKeyJYWHEOVNVUGURJ-UHFFFAOYSA-N
MW372.41 g/mol
LogP1.18
Rot. Bonds4

About 2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetic acid

2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetic acid (PubChem CID 7199570) has the molecular formula C17H16N4O4S and a molecular weight of 372.41 g/mol. Its IUPAC name is 2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetic acid
PubChem CID7199570
Molecular FormulaC17H16N4O4S
Molecular Weight372.41 g/mol
Exact Mass372.09
IUPAC Name2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetic acid
SMILESCc1ccc(-c2nc(SCC(=O)O)c3c(=O)n(C)c(=O)n(C)c3n2)cc1
InChIInChI=1S/C17H16N4O4S/c1-9-4-6-10(7-5-9)13-18-14-12(15(19-13)26-8-11(22)23)16(24)21(3)17(25)20(14)2/h4-7H,8H2,1-3H3,(H,22,23)
InChIKeyJYWHEOVNVUGURJ-UHFFFAOYSA-N
XLogP1.18
TPSA107.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.41
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetic acid?
The IUPAC name of 2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetic acid (CID 7199570) is 2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetic acid is Cc1ccc(-c2nc(SCC(=O)O)c3c(=O)n(C)c(=O)n(C)c3n2)cc1.
What is the InChIKey of 2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetic acid?
The InChIKey is JYWHEOVNVUGURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4S/c1-9-4-6-10(7-5-9)13-18-14-12(15(19-13)26-8-11(22)23)16(24)21(3)17(25)20(14)2/h4-7H,8H2,1-3H3,(H,22,23).
What are the key properties of 2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetic acid?
2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetic acid has a molecular weight of 372.41 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-7-(4-methylphenyl)-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl]sulfanylacetic acid is sourced from PubChem (CID 7199570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).