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

C17H18Cl2N4O2 — CID 59275825

IUPACethyl 2-amino-4-(2,4-dichloro-5-ethylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)N1Cc2nc(N)nc(-c3cc(CC)c(Cl)cc3Cl)c2C1
InChIInChI=1S/C17H18Cl2N4O2/c1-3-9-5-10(13(19)6-12(9)18)15-11-7-23(17(24)25-4-2)8-14(11)21-16(20)22-15/h5-6H,3-4,7-8H2,1-2H3,(H2,20,21,22)
InChIKeyVHJBCCOXLZQFKN-UHFFFAOYSA-N
MW381.26 g/mol
LogP4.07
Rot. Bonds3

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

ethyl 2-amino-4-(2,4-dichloro-5-ethylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 59275825) has the molecular formula C17H18Cl2N4O2 and a molecular weight of 381.26 g/mol. Its IUPAC name is ethyl 2-amino-4-(2,4-dichloro-5-ethylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-(2,4-dichloro-5-ethylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID59275825
Molecular FormulaC17H18Cl2N4O2
Molecular Weight381.26 g/mol
Exact Mass380.08
IUPAC Nameethyl 2-amino-4-(2,4-dichloro-5-ethylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)N1Cc2nc(N)nc(-c3cc(CC)c(Cl)cc3Cl)c2C1
InChIInChI=1S/C17H18Cl2N4O2/c1-3-9-5-10(13(19)6-12(9)18)15-11-7-23(17(24)25-4-2)8-14(11)21-16(20)22-15/h5-6H,3-4,7-8H2,1-2H3,(H2,20,21,22)
InChIKeyVHJBCCOXLZQFKN-UHFFFAOYSA-N
XLogP4.07
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 54.07
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-(2,4-dichloro-5-ethylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-(2,4-dichloro-5-ethylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 59275825) is ethyl 2-amino-4-(2,4-dichloro-5-ethylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-(2,4-dichloro-5-ethylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-(2,4-dichloro-5-ethylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CCOC(=O)N1Cc2nc(N)nc(-c3cc(CC)c(Cl)cc3Cl)c2C1.
What is the InChIKey of ethyl 2-amino-4-(2,4-dichloro-5-ethylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is VHJBCCOXLZQFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N4O2/c1-3-9-5-10(13(19)6-12(9)18)15-11-7-23(17(24)25-4-2)8-14(11)21-16(20)22-15/h5-6H,3-4,7-8H2,1-2H3,(H2,20,21,22).
What are the key properties of ethyl 2-amino-4-(2,4-dichloro-5-ethylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-(2,4-dichloro-5-ethylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 381.26 g/mol, XLogP of 4.07, 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-(2,4-dichloro-5-ethylphenyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 59275825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).