ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C9H11ClN4O2 — CID 53236592

IUPACethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)N1Cc2nc(N)nc(Cl)c2C1
InChIInChI=1S/C9H11ClN4O2/c1-2-16-9(15)14-3-5-6(4-14)12-8(11)13-7(5)10/h2-4H2,1H3,(H2,11,12,13)
InChIKeyJBAHBQSAVOXVPF-UHFFFAOYSA-N
MW242.67 g/mol
LogP1.18
Rot. Bonds1

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

ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 53236592) has the molecular formula C9H11ClN4O2 and a molecular weight of 242.67 g/mol. Its IUPAC name is ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID53236592
Molecular FormulaC9H11ClN4O2
Molecular Weight242.67 g/mol
Exact Mass242.06
IUPAC Nameethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)N1Cc2nc(N)nc(Cl)c2C1
InChIInChI=1S/C9H11ClN4O2/c1-2-16-9(15)14-3-5-6(4-14)12-8(11)13-7(5)10/h2-4H2,1H3,(H2,11,12,13)
InChIKeyJBAHBQSAVOXVPF-UHFFFAOYSA-N
XLogP1.18
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.67
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 53236592) is ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CCOC(=O)N1Cc2nc(N)nc(Cl)c2C1.
What is the InChIKey of ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is JBAHBQSAVOXVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN4O2/c1-2-16-9(15)14-3-5-6(4-14)12-8(11)13-7(5)10/h2-4H2,1H3,(H2,11,12,13).
What are the key properties of ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 242.67 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 53236592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).