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

C17H18N4O2 — CID 67027154

IUPACethyl 2-amino-4-(2-phenylethenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)N1Cc2nc(N)nc(C=Cc3ccccc3)c2C1
InChIInChI=1S/C17H18N4O2/c1-2-23-17(22)21-10-13-14(19-16(18)20-15(13)11-21)9-8-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H2,18,19,20)
InChIKeySPXPVFVWAOSJHF-UHFFFAOYSA-N
MW310.36 g/mol
LogP2.70
Rot. Bonds3

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

ethyl 2-amino-4-(2-phenylethenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 67027154) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is ethyl 2-amino-4-(2-phenylethenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(2-phenylethenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID67027154
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Nameethyl 2-amino-4-(2-phenylethenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)N1Cc2nc(N)nc(C=Cc3ccccc3)c2C1
InChIInChI=1S/C17H18N4O2/c1-2-23-17(22)21-10-13-14(19-16(18)20-15(13)11-21)9-8-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H2,18,19,20)
InChIKeySPXPVFVWAOSJHF-UHFFFAOYSA-N
XLogP2.70
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 3334141
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ethyl 2-amino-4-(2-phenylethenyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 68595341
ethyl 2-amino-4-(2,4-dichloro-5-ethylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
CID 59275825
ethyl acetate;stilbene
CID 159556390
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ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate;4-iodo-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine;dihydroiodide
CID 158712897
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(2-phenylethenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-(2-phenylethenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 67027154) is ethyl 2-amino-4-(2-phenylethenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(2-phenylethenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(2-phenylethenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CCOC(=O)N1Cc2nc(N)nc(C=Cc3ccccc3)c2C1.
What is the InChIKey of ethyl 2-amino-4-(2-phenylethenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is SPXPVFVWAOSJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-2-23-17(22)21-10-13-14(19-16(18)20-15(13)11-21)9-8-12-6-4-3-5-7-12/h3-9H,2,10-11H2,1H3,(H2,18,19,20).
What are the key properties of ethyl 2-amino-4-(2-phenylethenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-(2-phenylethenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 310.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(2-phenylethenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 67027154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).