[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(3,4,5-trimethoxyphenyl)methanone

C21H26N4O4 — CID 175650425

IUPAC[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2C3CC2CN(c2cc(C)nc(C)n2)C3)cc(OC)c1OC
InChIInChI=1S/C21H26N4O4/c1-12-6-19(23-13(2)22-12)24-10-15-9-16(11-24)25(15)21(26)14-7-17(27-3)20(29-5)18(8-14)28-4/h6-8,15-16H,9-11H2,1-5H3
InChIKeyGUJGNXICNNXQOJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.22
Rot. Bonds5

About [3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 175650425) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is [3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID175650425
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2C3CC2CN(c2cc(C)nc(C)n2)C3)cc(OC)c1OC
InChIInChI=1S/C21H26N4O4/c1-12-6-19(23-13(2)22-12)24-10-15-9-16(11-24)25(15)21(26)14-7-17(27-3)20(29-5)18(8-14)28-4/h6-8,15-16H,9-11H2,1-5H3
InChIKeyGUJGNXICNNXQOJ-UHFFFAOYSA-N
XLogP2.22
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2-bromo-5-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
CID 175650355
(4-methylphenyl)-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
CID 172882737
4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 175650582
[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 122344995
1-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-pyridin-3-ylethanone
CID 175648736
methyl N-[4-[[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]phenyl]carbamate
CID 172906630
(3,5-dimethylmorpholin-4-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110292317
N-[(1R,5S)-8-(3,4,5-trimethoxybenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]pyridine-4-carboxamide
CID 91912344
thiaziridin-2-yl-(3,4,5-trimethoxyphenyl)methanone
CID 142936854
(4-bromopiperidin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 80656388
(4-cyclopropylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110708525
(3,5-dimethylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone;hydrochloride
CID 119564338

Frequently Asked Questions

What is the IUPAC name of [3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 175650425) is [3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2C3CC2CN(c2cc(C)nc(C)n2)C3)cc(OC)c1OC.
What is the InChIKey of [3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is GUJGNXICNNXQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-12-6-19(23-13(2)22-12)24-10-15-9-16(11-24)25(15)21(26)14-7-17(27-3)20(29-5)18(8-14)28-4/h6-8,15-16H,9-11H2,1-5H3.
What are the key properties of [3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 398.46 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 175650425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).