[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,4,5-trimethoxyphenyl)methanone

C20H25N3O4 — CID 56740017

IUPAC[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(OC)c(C(=O)N2Cc3cnc(CC(C)C)nc3C2)cc1OC
InChIInChI=1S/C20H25N3O4/c1-12(2)6-19-21-9-13-10-23(11-15(13)22-19)20(24)14-7-17(26-4)18(27-5)8-16(14)25-3/h7-9,12H,6,10-11H2,1-5H3
InChIKeyARCMTLZMQMIOBV-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.86
Rot. Bonds6

About [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,4,5-trimethoxyphenyl)methanone

[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,4,5-trimethoxyphenyl)methanone (PubChem CID 56740017) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,4,5-trimethoxyphenyl)methanone
PubChem CID56740017
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(OC)c(C(=O)N2Cc3cnc(CC(C)C)nc3C2)cc1OC
InChIInChI=1S/C20H25N3O4/c1-12(2)6-19-21-9-13-10-23(11-15(13)22-19)20(24)14-7-17(26-4)18(27-5)8-16(14)25-3/h7-9,12H,6,10-11H2,1-5H3
InChIKeyARCMTLZMQMIOBV-UHFFFAOYSA-N
XLogP2.86
TPSA73.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,4,5-trimethoxyphenyl)methanone (CID 56740017) is [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,4,5-trimethoxyphenyl)methanone is COc1cc(OC)c(C(=O)N2Cc3cnc(CC(C)C)nc3C2)cc1OC.
What is the InChIKey of [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,4,5-trimethoxyphenyl)methanone?
The InChIKey is ARCMTLZMQMIOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-12(2)6-19-21-9-13-10-23(11-15(13)22-19)20(24)14-7-17(26-4)18(27-5)8-16(14)25-3/h7-9,12H,6,10-11H2,1-5H3.
What are the key properties of [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,4,5-trimethoxyphenyl)methanone?
[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,4,5-trimethoxyphenyl)methanone has a molecular weight of 371.44 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-(2,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 56740017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).