2-[9-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]acetic acid

C15H18N4O4S — CID 126756746

IUPAC2-[9-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]acetic acid
SMILESCCOC(=O)C1=C2CN(CC(=O)O)CCN2C(c2nccs2)=NC1
InChIInChI=1S/C15H18N4O4S/c1-2-23-15(22)10-7-17-13(14-16-3-6-24-14)19-5-4-18(8-11(10)19)9-12(20)21/h3,6H,2,4-5,7-9H2,1H3,(H,20,21)
InChIKeyOOQIZHXOGKOKOK-UHFFFAOYSA-N
MW350.40 g/mol
LogP0.42
Rot. Bonds5

About 2-[9-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]acetic acid

2-[9-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]acetic acid (PubChem CID 126756746) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[9-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[9-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]acetic acid
PubChem CID126756746
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC Name2-[9-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]acetic acid
SMILESCCOC(=O)C1=C2CN(CC(=O)O)CCN2C(c2nccs2)=NC1
InChIInChI=1S/C15H18N4O4S/c1-2-23-15(22)10-7-17-13(14-16-3-6-24-14)19-5-4-18(8-11(10)19)9-12(20)21/h3,6H,2,4-5,7-9H2,1H3,(H,20,21)
InChIKeyOOQIZHXOGKOKOK-UHFFFAOYSA-N
XLogP0.42
TPSA95.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 6-(nitrosomethyl)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 135159696
ethyl 6-(methoxycarbonylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756625
1-bromo-3-fluorobenzene;ethane;ethyl 2-(methylaminosulfanyl)-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidine-9-carboxylate
CID 144966123
1-bromo-3-fluorobenzene;ethyl 1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate;methanesulfonamide
CID 144966001
methyl 6-[2-hydroxyethyl(methylsulfanyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757152
methyl 6-[ethyl-(methoxyamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 144965869
methyl 6-[ethyl(methylamino)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757207
methyl 6-(aminosulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756198
ethyl 6-[(2-methylmorpholin-4-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144930165
methyl 6-acetamido-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126757179
methyl 6-[hydroxysulfonothioyl(methyl)amino]-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 135159743
methyl 6-(methylsulfanylamino)-1-(1,3-thiazol-2-yl)-3,5,6,7-tetrahydropyrrolo[1,2-c]pyrimidine-4-carboxylate
CID 126756684

Frequently Asked Questions

What is the IUPAC name of 2-[9-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]acetic acid?
The IUPAC name of 2-[9-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]acetic acid (CID 126756746) is 2-[9-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]acetic acid.
What is the SMILES notation for 2-[9-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]acetic acid?
The canonical SMILES for 2-[9-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]acetic acid is CCOC(=O)C1=C2CN(CC(=O)O)CCN2C(c2nccs2)=NC1.
What is the InChIKey of 2-[9-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]acetic acid?
The InChIKey is OOQIZHXOGKOKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-2-23-15(22)10-7-17-13(14-16-3-6-24-14)19-5-4-18(8-11(10)19)9-12(20)21/h3,6H,2,4-5,7-9H2,1H3,(H,20,21).
What are the key properties of 2-[9-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]acetic acid?
2-[9-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]acetic acid has a molecular weight of 350.40 g/mol, XLogP of 0.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-ethoxycarbonyl-6-(1,3-thiazol-2-yl)-1,3,4,8-tetrahydropyrazino[1,2-c]pyrimidin-2-yl]acetic acid is sourced from PubChem (CID 126756746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).