3-(5-ethenyl-6-ethyl-2-methoxypyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane

C15H22N4O — CID 170572419

IUPAC3-(5-ethenyl-6-ethyl-2-methoxypyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane
SMILESC=Cc1c(CC)nc(OC)nc1N1CC2CCC(C1)N2
InChIInChI=1S/C15H22N4O/c1-4-12-13(5-2)17-15(20-3)18-14(12)19-8-10-6-7-11(9-19)16-10/h4,10-11,16H,1,5-9H2,2-3H3
InChIKeyGHHHHTIOFNPVJQ-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.63
Rot. Bonds4

About 3-(5-ethenyl-6-ethyl-2-methoxypyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane

3-(5-ethenyl-6-ethyl-2-methoxypyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane (PubChem CID 170572419) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 3-(5-ethenyl-6-ethyl-2-methoxypyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(5-ethenyl-6-ethyl-2-methoxypyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane
PubChem CID170572419
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name3-(5-ethenyl-6-ethyl-2-methoxypyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane
SMILESC=Cc1c(CC)nc(OC)nc1N1CC2CCC(C1)N2
InChIInChI=1S/C15H22N4O/c1-4-12-13(5-2)17-15(20-3)18-14(12)19-8-10-6-7-11(9-19)16-10/h4,10-11,16H,1,5-9H2,2-3H3
InChIKeyGHHHHTIOFNPVJQ-UHFFFAOYSA-N
XLogP1.63
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dimethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
CID 73347434
N,N-diethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
CID 73350529
N-methyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
CID 73355000
2-(ethoxymethyl)-4-(hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 56907378
N-ethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine;hydrochloride
CID 73347433
4-N-(1-ethyl-4-methoxypyrrolidin-3-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine
CID 76437678
4-N-(cyclohexen-1-ylmethyl)-7-[(3S)-piperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 95869797
7-(2-aminoethyl)-2-N-cyclopropyl-4-N-[(3S)-1-methylpiperidin-3-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
CID 95871486
2-[(4-fluorocyclohexa-2,4-dien-1-yl)methyl]-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine
CID 145481605
8-(5-fluoro-6-methylcyclohexa-1,5-dien-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-5,6,7,9-tetrahydropyrimido[4,5-c]azepine
CID 170115145
N-methyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 72197306
N-ethyl-2-(4-methylpiperazin-1-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
CID 72197307

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethenyl-6-ethyl-2-methoxypyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-(5-ethenyl-6-ethyl-2-methoxypyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane (CID 170572419) is 3-(5-ethenyl-6-ethyl-2-methoxypyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(5-ethenyl-6-ethyl-2-methoxypyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-(5-ethenyl-6-ethyl-2-methoxypyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane is C=Cc1c(CC)nc(OC)nc1N1CC2CCC(C1)N2.
What is the InChIKey of 3-(5-ethenyl-6-ethyl-2-methoxypyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is GHHHHTIOFNPVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-4-12-13(5-2)17-15(20-3)18-14(12)19-8-10-6-7-11(9-19)16-10/h4,10-11,16H,1,5-9H2,2-3H3.
What are the key properties of 3-(5-ethenyl-6-ethyl-2-methoxypyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane?
3-(5-ethenyl-6-ethyl-2-methoxypyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 274.37 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethenyl-6-ethyl-2-methoxypyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 170572419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).