tert-butyl 4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate

C11H13N3O3 — CID 137278556

IUPACtert-butyl 4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(=O)[nH]cnc2[nH]1
InChIInChI=1S/C11H13N3O3/c1-11(2,3)17-10(16)7-4-6-8(14-7)12-5-13-9(6)15/h4-5H,1-3H3,(H2,12,13,14,15)
InChIKeyVZYWZSKHNDMIHA-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.21
Rot. Bonds1

About tert-butyl 4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate

tert-butyl 4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate (PubChem CID 137278556) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is tert-butyl 4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate
PubChem CID137278556
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Nametert-butyl 4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)c1cc2c(=O)[nH]cnc2[nH]1
InChIInChI=1S/C11H13N3O3/c1-11(2,3)17-10(16)7-4-6-8(14-7)12-5-13-9(6)15/h4-5H,1-3H3,(H2,12,13,14,15)
InChIKeyVZYWZSKHNDMIHA-UHFFFAOYSA-N
XLogP1.21
TPSA87.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(hydroxymethyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
CID 137288238
tert-butyl 4-amino-1H-pyrrole-2-carboxylate
CID 61310600
tert-butyl 6-oxo-1H-pyrazine-2-carboxylate
CID 172999685
tert-butyl 4-chloro-5-iodo-1H-pyrrole-2-carboxylate
CID 133058251
tert-butyl 4-cyclopentyl-2-methylsulfonyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 175211178
tert-butyl 2-oxo-3H-1,3-oxazole-4-carboxylate
CID 14342199
tert-butyl 4-[4-[(4-tert-butylanilino)methyl]-3-fluorophenyl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
CID 118413347
tert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate
CID 164870318
tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 137197215
tert-butyl N-[3-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)amino]propyl]carbamate
CID 136977510
5-[(2-methylpropan-2-yl)oxycarbonyl]-1H-pyrazole-3-carboxylic acid
CID 136574708
2-[(2-methylpropan-2-yl)oxycarbonyl]-1H-imidazole-5-carboxylic acid
CID 23502132

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate (CID 137278556) is tert-butyl 4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)c1cc2c(=O)[nH]cnc2[nH]1.
What is the InChIKey of tert-butyl 4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is VZYWZSKHNDMIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-11(2,3)17-10(16)7-4-6-8(14-7)12-5-13-9(6)15/h4-5H,1-3H3,(H2,12,13,14,15).
What are the key properties of tert-butyl 4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate?
tert-butyl 4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 235.24 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 137278556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).