(4-butoxyphenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone

C17H19N3O2 — CID 71805809

IUPAC(4-butoxyphenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
SMILESCCCCOc1ccc(C(=O)N2Cc3cncnc3C2)cc1
InChIInChI=1S/C17H19N3O2/c1-2-3-8-22-15-6-4-13(5-7-15)17(21)20-10-14-9-18-12-19-16(14)11-20/h4-7,9,12H,2-3,8,10-11H2,1H3
InChIKeyHNSBUNKTHYWDOL-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.81
Rot. Bonds5

About (4-butoxyphenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone

(4-butoxyphenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone (PubChem CID 71805809) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is (4-butoxyphenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name(4-butoxyphenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
PubChem CID71805809
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name(4-butoxyphenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone
SMILESCCCCOc1ccc(C(=O)N2Cc3cncnc3C2)cc1
InChIInChI=1S/C17H19N3O2/c1-2-3-8-22-15-6-4-13(5-7-15)17(21)20-10-14-9-18-12-19-16(14)11-20/h4-7,9,12H,2-3,8,10-11H2,1H3
InChIKeyHNSBUNKTHYWDOL-UHFFFAOYSA-N
XLogP2.81
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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
(4-butoxyphenyl)-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-5-yl)methanone
CID 86859849
5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]methanone
CID 124850749
1-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-ethoxyethanone
CID 90585315
(4-butoxyphenyl)-(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)methanone
CID 90628189
7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl-(4-fluorophenyl)methanone
CID 90620866
[4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110809316
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
(4-butoxyphenyl)-[3-(chloromethyl)pyrrolidin-1-yl]methanone
CID 63395660
4-butoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17196372

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
The IUPAC name of (4-butoxyphenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone (CID 71805809) is (4-butoxyphenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone.
What is the SMILES notation for (4-butoxyphenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
The canonical SMILES for (4-butoxyphenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone is CCCCOc1ccc(C(=O)N2Cc3cncnc3C2)cc1.
What is the InChIKey of (4-butoxyphenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
The InChIKey is HNSBUNKTHYWDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-2-3-8-22-15-6-4-13(5-7-15)17(21)20-10-14-9-18-12-19-16(14)11-20/h4-7,9,12H,2-3,8,10-11H2,1H3.
What are the key properties of (4-butoxyphenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone?
(4-butoxyphenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone has a molecular weight of 297.36 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl)-(5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 71805809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).