1-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-pyridin-3-ylethanone

C18H21N5O — CID 175648736

IUPAC1-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-pyridin-3-ylethanone
SMILESCc1cc(N2CC3CC(C2)N3C(=O)Cc2cccnc2)nc(C)n1
InChIInChI=1S/C18H21N5O/c1-12-6-17(21-13(2)20-12)22-10-15-8-16(11-22)23(15)18(24)7-14-4-3-5-19-9-14/h3-6,9,15-16H,7-8,10-11H2,1-2H3
InChIKeyGUESTFYVZZZBQX-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.52
Rot. Bonds3

About 1-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-pyridin-3-ylethanone

1-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-pyridin-3-ylethanone (PubChem CID 175648736) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-pyridin-3-ylethanone
PubChem CID175648736
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name1-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-pyridin-3-ylethanone
SMILESCc1cc(N2CC3CC(C2)N3C(=O)Cc2cccnc2)nc(C)n1
InChIInChI=1S/C18H21N5O/c1-12-6-17(21-13(2)20-12)22-10-15-8-16(11-22)23(15)18(24)7-14-4-3-5-19-9-14/h3-6,9,15-16H,7-8,10-11H2,1-2H3
InChIKeyGUESTFYVZZZBQX-UHFFFAOYSA-N
XLogP1.52
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[8-(2-pyridin-3-ylacetyl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79612482
4-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carbonyl]-1-(3-methoxyphenyl)pyrrolidin-2-one
CID 175650582
(E)-1-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-3-pyridin-3-ylprop-2-en-1-one
CID 56784847
[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 175650425
(2-bromo-5-methoxyphenyl)-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]methanone
CID 175650355
2-(3-methylphenyl)-1-[3-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanone
CID 172906315
2-(3-methylphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 121185876
1-[4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]-2-pyridin-3-ylethanone
CID 70760220
methyl N-[4-[[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]sulfonyl]phenyl]carbamate
CID 172906630
6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl-[1-(2,6-dimethylpyrimidin-4-yl)azetidin-3-yl]methanone
CID 172899962
2-amino-4-[4-(2-pyridin-3-ylacetyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 136662158
1-(4-amino-3-methylpiperidin-1-yl)-2-pyridin-3-ylethanone
CID 79879332

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-pyridin-3-ylethanone (CID 175648736) is 1-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-pyridin-3-ylethanone is Cc1cc(N2CC3CC(C2)N3C(=O)Cc2cccnc2)nc(C)n1.
What is the InChIKey of 1-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-pyridin-3-ylethanone?
The InChIKey is GUESTFYVZZZBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-12-6-17(21-13(2)20-12)22-10-15-8-16(11-22)23(15)18(24)7-14-4-3-5-19-9-14/h3-6,9,15-16H,7-8,10-11H2,1-2H3.
What are the key properties of 1-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-pyridin-3-ylethanone?
1-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-pyridin-3-ylethanone has a molecular weight of 323.40 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-dimethylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 175648736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).