ethyl 4-[[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate

C20H21N5O5S — CID 4148376

IUPACethyl 4-[[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H21N5O5S/c1-5-30-19(28)12-6-8-13(9-7-12)23-14(26)10-31-17-15-16(21-11(2)22-17)24(3)20(29)25(4)18(15)27/h6-9H,5,10H2,1-4H3,(H,23,26)
InChIKeyKFLQKVLISRWFRY-UHFFFAOYSA-N
MW443.49 g/mol
LogP1.24
Rot. Bonds6

About ethyl 4-[[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate

ethyl 4-[[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate (PubChem CID 4148376) has the molecular formula C20H21N5O5S and a molecular weight of 443.49 g/mol. Its IUPAC name is ethyl 4-[[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate
PubChem CID4148376
Molecular FormulaC20H21N5O5S
Molecular Weight443.49 g/mol
Exact Mass443.13
IUPAC Nameethyl 4-[[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C20H21N5O5S/c1-5-30-19(28)12-6-8-13(9-7-12)23-14(26)10-31-17-15-16(21-11(2)22-17)24(3)20(29)25(4)18(15)27/h6-9H,5,10H2,1-4H3,(H,23,26)
InChIKeyKFLQKVLISRWFRY-UHFFFAOYSA-N
XLogP1.24
TPSA125.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.49
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate with MolForge

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Related Compounds

2-[2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-acetylamino]-benzoic acid ethyl ester
CID 2708742
Benzyl 2-((2,6,8-trimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)acetate
CID 5310558
Ethyl 4-(2-((4-(benzylamino)quinazolin-2-yl)thio)acetamido)benzoate
CID 6616406
Ethyl 4-[2-(2-methyl-6-phenylpyrimidin-4-ylthio)acetylamino]benzoate
CID 16015096
Methyl 4-(3-{1,3,5,7-tetramethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-D]pyrimidin-6-YL}propanamido)benzoate
CID 16008663
Ethyl 4-(2-((6-isopropyl-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl)thio)acetamido)benzoate
CID 16029991
ethyl 2-[2-({1,3,6-trimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-d]pyrimidin-5-yl}sulfanyl)acetamido]benzoate
CID 16032915
N-(4-acetylphenyl)-2-((2-cyclopentyl-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)acetamide
CID 16030690
methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methylamino]benzoate
CID 10545234
methyl 4-[(2,4-diamino-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-6-yl)methyl-methylamino]benzoate
CID 10736973
Methyl 4-[2-({6-ethyl-1,3-dimethyl-2,4-dioxo-1H,2H,3H,4H-pyrido[2,3-D]pyrimidin-5-YL}sulfanyl)acetamido]benzoate
CID 16032941
4-(2-((2-(2-Fluorophenyl)-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)acetamido)benzamide
CID 40864617

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate (CID 4148376) is ethyl 4-[[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nc(C)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of ethyl 4-[[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate?
The InChIKey is KFLQKVLISRWFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O5S/c1-5-30-19(28)12-6-8-13(9-7-12)23-14(26)10-31-17-15-16(21-11(2)22-17)24(3)20(29)25(4)18(15)27/h6-9H,5,10H2,1-4H3,(H,23,26).
What are the key properties of ethyl 4-[[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate has a molecular weight of 443.49 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 4148376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).