7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid

C12H15N3O4 — CID 167741125

IUPAC7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2cnc(C(=O)O)nc21
InChIInChI=1S/C12H15N3O4/c1-12(2,3)19-11(18)15-5-4-7-6-13-8(10(16)17)14-9(7)15/h6H,4-5H2,1-3H3,(H,16,17)
InChIKeyYGDXYOKFEVKZAK-UHFFFAOYSA-N
MW265.27 g/mol
LogP1.47
Rot. Bonds1

About 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid

7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid (PubChem CID 167741125) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid.

Molecular Properties

Compound Name7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid
PubChem CID167741125
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2cnc(C(=O)O)nc21
InChIInChI=1S/C12H15N3O4/c1-12(2,3)19-11(18)15-5-4-7-6-13-8(10(16)17)14-9(7)15/h6H,4-5H2,1-3H3,(H,16,17)
InChIKeyYGDXYOKFEVKZAK-UHFFFAOYSA-N
XLogP1.47
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid with MolForge

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Related Compounds

7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
CID 83920680
tert-butyl 5,7-dimethyl-4-oxo-2,3-dihydro-1,8-naphthyridine-1-carboxylate
CID 172639063
tert-butyl 8-oxo-2-(trifluoromethyl)-5,6-dihydropyrido[3,4-d]pyrimidine-7-carboxylate
CID 68524098
tert-butyl 2,3-dihydropyrrolo[3,2-c]pyridine-1-carboxylate
CID 11020412
tert-butyl 3-methylsulfanyl-5,6-dihydropyrrolo[2,3-c]pyridazine-7-carboxylate
CID 10801796
tert-butyl 7-(hydroxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 53397403
tert-butyl 3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
CID 11831362
tert-butyl 5-methyl-2,3-dihydroindole-1-carboxylate
CID 10657293
2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-1,8-naphthyridin-2-yl]acetate
CID 22319471
tert-butyl 6-amino-5-methyl-2,3-dihydroindole-1-carboxylate
CID 83212361
tert-butyl 5-methoxy-2,3-dihydroindole-1-carboxylate
CID 10514762
tert-butyl 6-amino-5-hydroxy-2,3-dihydroindole-1-carboxylate
CID 82382818

Frequently Asked Questions

What is the IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid?
The IUPAC name of 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid (CID 167741125) is 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid.
What is the SMILES notation for 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid?
The canonical SMILES for 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCc2cnc(C(=O)O)nc21.
What is the InChIKey of 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid?
The InChIKey is YGDXYOKFEVKZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-12(2,3)19-11(18)15-5-4-7-6-13-8(10(16)17)14-9(7)15/h6H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid?
7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid has a molecular weight of 265.27 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-methylpropan-2-yl)oxycarbonyl]-5,6-dihydropyrrolo[2,3-d]pyrimidine-2-carboxylic acid is sourced from PubChem (CID 167741125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).