tert-butyl 2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C11H14ClN3O2 — CID 66570699

IUPACtert-butyl 2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(Cl)nc2C1
InChIInChI=1S/C11H14ClN3O2/c1-11(2,3)17-10(16)15-5-7-4-13-9(12)14-8(7)6-15/h4H,5-6H2,1-3H3
InChIKeyGMGOBQAMJNTCPN-UHFFFAOYSA-N
MW255.70 g/mol
LogP2.38
Rot. Bonds

About tert-butyl 2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 66570699) has the molecular formula C11H14ClN3O2 and a molecular weight of 255.70 g/mol. Its IUPAC name is tert-butyl 2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID66570699
Molecular FormulaC11H14ClN3O2
Molecular Weight255.70 g/mol
Exact Mass255.08
IUPAC Nametert-butyl 2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cnc(Cl)nc2C1
InChIInChI=1S/C11H14ClN3O2/c1-11(2,3)17-10(16)15-5-7-4-13-9(12)14-8(7)6-15/h4H,5-6H2,1-3H3
InChIKeyGMGOBQAMJNTCPN-UHFFFAOYSA-N
XLogP2.38
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 66570699) is tert-butyl 2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2cnc(Cl)nc2C1.
What is the InChIKey of tert-butyl 2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is GMGOBQAMJNTCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2/c1-11(2,3)17-10(16)15-5-7-4-13-9(12)14-8(7)6-15/h4H,5-6H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 255.70 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 66570699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).