tert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

C11H15N3O3 — CID 135638419

IUPACtert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc[nH]c(=O)c2C1
InChIInChI=1S/C11H15N3O3/c1-11(2,3)17-10(16)14-4-7-8(5-14)12-6-13-9(7)15/h6H,4-5H2,1-3H3,(H,12,13,15)
InChIKeyBXXXVYDHJCLIKQ-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.02
Rot. Bonds

About tert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 135638419) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is tert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID135638419
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Nametert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc[nH]c(=O)c2C1
InChIInChI=1S/C11H15N3O3/c1-11(2,3)17-10(16)14-4-7-8(5-14)12-6-13-9(7)15/h6H,4-5H2,1-3H3,(H,12,13,15)
InChIKeyBXXXVYDHJCLIKQ-UHFFFAOYSA-N
XLogP1.02
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-acetyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136693506
tert-butyl 3-[(4-oxo-3H-quinazolin-6-yl)amino]azetidine-1-carboxylate
CID 164870318
tert-butyl 3-iodo-2-methyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 155595256
tert-butyl 5-oxo-1,3,4,6-tetrahydro-2,6-naphthyridine-2-carboxylate
CID 45480473
6-O-tert-butyl 3-O-methyl 5,7-dihydropyrrolo[3,4-b]pyridine-3,6-dicarboxylate
CID 71433196
tert-butyl 3,5-dioxopiperidine-1-carboxylate;hydrochloride
CID 170354095
tert-butyl 2,4-dichloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;propane
CID 166476563
tert-butyl 5-bromo-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-7-carboxylate
CID 137197215
tert-butyl 2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59569432
tert-butyl 2-sulfanyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 169217625
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097
tert-butyl 4-(1-hydroxy-6,7-dihydro-2H-purin-3-yl)piperazine-1-carboxylate
CID 70153915

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 135638419) is tert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc[nH]c(=O)c2C1.
What is the InChIKey of tert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is BXXXVYDHJCLIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-11(2,3)17-10(16)14-4-7-8(5-14)12-6-13-9(7)15/h6H,4-5H2,1-3H3,(H,12,13,15).
What are the key properties of tert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 237.26 g/mol, XLogP of 1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 135638419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).