1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one

C20H25N3O2 — CID 56745016

IUPAC1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2Cc3cnc(C(C)(C)C)nc3C2)cc1
InChIInChI=1S/C20H25N3O2/c1-20(2,3)19-21-11-15-12-23(13-17(15)22-19)18(24)10-7-14-5-8-16(25-4)9-6-14/h5-6,8-9,11H,7,10,12-13H2,1-4H3
InChIKeyJIEACFCYDKUUAZ-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.26
Rot. Bonds4

About 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one

1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one (PubChem CID 56745016) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one
PubChem CID56745016
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2Cc3cnc(C(C)(C)C)nc3C2)cc1
InChIInChI=1S/C20H25N3O2/c1-20(2,3)19-21-11-15-12-23(13-17(15)22-19)18(24)10-7-14-5-8-16(25-4)9-6-14/h5-6,8-9,11H,7,10,12-13H2,1-4H3
InChIKeyJIEACFCYDKUUAZ-UHFFFAOYSA-N
XLogP3.26
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(2-methoxyphenyl)propan-1-one
CID 56748974
1-(2-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-4-(4-methoxyphenyl)butan-1-one
CID 56754045
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-ethoxyethanone
CID 56758681
2-methoxy-1-[2-[(4-methoxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
CID 56741766
3-(benzimidazol-1-yl)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)propan-1-one
CID 56755881
3-(4-methoxyphenyl)-1-[4-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)piperidin-1-yl]propan-1-one
CID 92609091
(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-[1-(methoxymethyl)cyclobutyl]methanone
CID 56756290
(2S)-1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-phenoxypropan-1-one
CID 95204599
3-(4-methoxyphenyl)-1-[2-[(2R)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92595626
3-(4-methoxyphenyl)-1-[2-[(2S)-piperidin-2-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propan-1-one
CID 92595625
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 74239939
3-(4-methoxyphenyl)-1-[3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]propan-1-one
CID 110241526

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one (CID 56745016) is 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2Cc3cnc(C(C)(C)C)nc3C2)cc1.
What is the InChIKey of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is JIEACFCYDKUUAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-20(2,3)19-21-11-15-12-23(13-17(15)22-19)18(24)10-7-14-5-8-16(25-4)9-6-14/h5-6,8-9,11H,7,10,12-13H2,1-4H3.
What are the key properties of 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one?
1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 339.44 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl)-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 56745016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).