methyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate

C15H13N3O3 — CID 71805783

IUPACmethyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2Cc3cncnc3C2)cc1
InChIInChI=1S/C15H13N3O3/c1-21-15(20)11-4-2-10(3-5-11)14(19)18-7-12-6-16-9-17-13(12)8-18/h2-6,9H,7-8H2,1H3
InChIKeyDGCGCTDZBSIIGN-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.42
Rot. Bonds2

About methyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate

methyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate (PubChem CID 71805783) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is methyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate
PubChem CID71805783
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Namemethyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2Cc3cncnc3C2)cc1
InChIInChI=1S/C15H13N3O3/c1-21-15(20)11-4-2-10(3-5-11)14(19)18-7-12-6-16-9-17-13(12)8-18/h2-6,9H,7-8H2,1H3
InChIKeyDGCGCTDZBSIIGN-UHFFFAOYSA-N
XLogP1.42
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-butoxyphenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
CID 71805809
5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(4-propylphenyl)methanone
CID 90585350
4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)-N,N-dimethylbenzenesulfonamide
CID 71805819
5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone
CID 124850749
5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(4-thiophen-2-ylphenyl)methanone
CID 90587201
(4-bromophenyl)-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)methanone
CID 90621009
7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl-(4-fluorophenyl)methanone
CID 90620866
5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(2,5-dimethylphenyl)methanone
CID 90585336
(4-chloro-3-nitrophenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
CID 90585394
methyl 4-(7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)quinazoline-6-carboxylate
CID 154849785
1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-ethoxyethanone
CID 90585315
5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-(2,5-dimethylfuran-3-yl)methanone
CID 71805753

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate?
The IUPAC name of methyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate (CID 71805783) is methyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate.
What is the SMILES notation for methyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate?
The canonical SMILES for methyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate is COC(=O)c1ccc(C(=O)N2Cc3cncnc3C2)cc1.
What is the InChIKey of methyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate?
The InChIKey is DGCGCTDZBSIIGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-21-15(20)11-4-2-10(3-5-11)14(19)18-7-12-6-16-9-17-13(12)8-18/h2-6,9H,7-8H2,1H3.
What are the key properties of methyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate?
methyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate has a molecular weight of 283.29 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carbonyl)benzoate is sourced from PubChem (CID 71805783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).