1-(azepan-1-yl)-4-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butane-1,4-dione

C20H30N4O2 — CID 56739290

IUPAC1-(azepan-1-yl)-4-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butane-1,4-dione
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)CCC(=O)N1CCCCCC1)C2
InChIInChI=1S/C20H30N4O2/c1-15(2)11-18-21-12-16-13-24(14-17(16)22-18)20(26)8-7-19(25)23-9-5-3-4-6-10-23/h12,15H,3-11,13-14H2,1-2H3
InChIKeyMJZDTUGBSLSBFO-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.70
Rot. Bonds5

About 1-(azepan-1-yl)-4-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butane-1,4-dione

1-(azepan-1-yl)-4-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butane-1,4-dione (PubChem CID 56739290) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1-(azepan-1-yl)-4-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(azepan-1-yl)-4-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butane-1,4-dione
PubChem CID56739290
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name1-(azepan-1-yl)-4-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butane-1,4-dione
SMILESCC(C)Cc1ncc2c(n1)CN(C(=O)CCC(=O)N1CCCCCC1)C2
InChIInChI=1S/C20H30N4O2/c1-15(2)11-18-21-12-16-13-24(14-17(16)22-18)20(26)8-7-19(25)23-9-5-3-4-6-10-23/h12,15H,3-11,13-14H2,1-2H3
InChIKeyMJZDTUGBSLSBFO-UHFFFAOYSA-N
XLogP2.70
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-4-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butane-1,4-dione?
The IUPAC name of 1-(azepan-1-yl)-4-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butane-1,4-dione (CID 56739290) is 1-(azepan-1-yl)-4-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butane-1,4-dione.
What is the SMILES notation for 1-(azepan-1-yl)-4-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butane-1,4-dione?
The canonical SMILES for 1-(azepan-1-yl)-4-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butane-1,4-dione is CC(C)Cc1ncc2c(n1)CN(C(=O)CCC(=O)N1CCCCCC1)C2.
What is the InChIKey of 1-(azepan-1-yl)-4-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butane-1,4-dione?
The InChIKey is MJZDTUGBSLSBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-15(2)11-18-21-12-16-13-24(14-17(16)22-18)20(26)8-7-19(25)23-9-5-3-4-6-10-23/h12,15H,3-11,13-14H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-4-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butane-1,4-dione?
1-(azepan-1-yl)-4-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butane-1,4-dione has a molecular weight of 358.49 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-4-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butane-1,4-dione is sourced from PubChem (CID 56739290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).