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

C15H21ClN4O3 — CID 71540665

IUPACtert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(Cl)nc(N3CCOCC3)c2C1
InChIInChI=1S/C15H21ClN4O3/c1-15(2,3)23-14(21)20-8-10-11(9-20)17-13(16)18-12(10)19-4-6-22-7-5-19/h4-9H2,1-3H3
InChIKeyNTWRPUATNTZHMJ-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.22
Rot. Bonds1

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

tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 71540665) has the molecular formula C15H21ClN4O3 and a molecular weight of 340.81 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID71540665
Molecular FormulaC15H21ClN4O3
Molecular Weight340.81 g/mol
Exact Mass340.13
IUPAC Nametert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(Cl)nc(N3CCOCC3)c2C1
InChIInChI=1S/C15H21ClN4O3/c1-15(2,3)23-14(21)20-8-10-11(9-20)17-13(16)18-12(10)19-4-6-22-7-5-19/h4-9H2,1-3H3
InChIKeyNTWRPUATNTZHMJ-UHFFFAOYSA-N
XLogP2.22
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 71540665) is tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(N3CCOCC3)c2C1.
What is the InChIKey of tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is NTWRPUATNTZHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O3/c1-15(2,3)23-14(21)20-8-10-11(9-20)17-13(16)18-12(10)19-4-6-22-7-5-19/h4-9H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 340.81 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 71540665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).