[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-ethoxynaphthalen-1-yl)methanone

C24H26N4O2 — CID 52919307

IUPAC[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-ethoxynaphthalen-1-yl)methanone
SMILESCCOc1ccc2ccccc2c1C(=O)N1CC2CN(c3nc(C)cc(C)n3)C2C1
InChIInChI=1S/C24H26N4O2/c1-4-30-21-10-9-17-7-5-6-8-19(17)22(21)23(29)27-12-18-13-28(20(18)14-27)24-25-15(2)11-16(3)26-24/h5-11,18,20H,4,12-14H2,1-3H3
InChIKeyHDDZEXAXEGCJCU-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.61
Rot. Bonds4

About [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-ethoxynaphthalen-1-yl)methanone

[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-ethoxynaphthalen-1-yl)methanone (PubChem CID 52919307) has the molecular formula C24H26N4O2 and a molecular weight of 402.50 g/mol. Its IUPAC name is [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-ethoxynaphthalen-1-yl)methanone.

Molecular Properties

Compound Name[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-ethoxynaphthalen-1-yl)methanone
PubChem CID52919307
Molecular FormulaC24H26N4O2
Molecular Weight402.50 g/mol
Exact Mass402.21
IUPAC Name[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-ethoxynaphthalen-1-yl)methanone
SMILESCCOc1ccc2ccccc2c1C(=O)N1CC2CN(c3nc(C)cc(C)n3)C2C1
InChIInChI=1S/C24H26N4O2/c1-4-30-21-10-9-17-7-5-6-8-19(17)22(21)23(29)27-12-18-13-28(20(18)14-27)24-25-15(2)11-16(3)26-24/h5-11,18,20H,4,12-14H2,1-3H3
InChIKeyHDDZEXAXEGCJCU-UHFFFAOYSA-N
XLogP3.61
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-ethoxynaphthalen-1-yl)methanone?
The IUPAC name of [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-ethoxynaphthalen-1-yl)methanone (CID 52919307) is [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-ethoxynaphthalen-1-yl)methanone.
What is the SMILES notation for [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-ethoxynaphthalen-1-yl)methanone?
The canonical SMILES for [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-ethoxynaphthalen-1-yl)methanone is CCOc1ccc2ccccc2c1C(=O)N1CC2CN(c3nc(C)cc(C)n3)C2C1.
What is the InChIKey of [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-ethoxynaphthalen-1-yl)methanone?
The InChIKey is HDDZEXAXEGCJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O2/c1-4-30-21-10-9-17-7-5-6-8-19(17)22(21)23(29)27-12-18-13-28(20(18)14-27)24-25-15(2)11-16(3)26-24/h5-11,18,20H,4,12-14H2,1-3H3.
What are the key properties of [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-ethoxynaphthalen-1-yl)methanone?
[6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-ethoxynaphthalen-1-yl)methanone has a molecular weight of 402.50 g/mol, XLogP of 3.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4,6-dimethylpyrimidin-2-yl)-3,6-diazabicyclo[3.2.0]heptan-3-yl]-(2-ethoxynaphthalen-1-yl)methanone is sourced from PubChem (CID 52919307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).