benzene;ethane;1-(2-ethylpyrimidin-4-yl)-5-methyl-3,4-dihydro-2H-quinoline

C24H31N3 — CID 91315347

IUPACbenzene;ethane;1-(2-ethylpyrimidin-4-yl)-5-methyl-3,4-dihydro-2H-quinoline
SMILESCC.CCc1nccc(N2CCCc3c(C)cccc32)n1.c1ccccc1
InChIInChI=1S/C16H19N3.C6H6.C2H6/c1-3-15-17-10-9-16(18-15)19-11-5-7-13-12(2)6-4-8-14(13)19;1-2-4-6-5-3-1;1-2/h4,6,8-10H,3,5,7,11H2,1-2H3;1-6H;1-2H3
InChIKeyRSJMVXPQYXLDAU-UHFFFAOYSA-N
MW361.53 g/mol
LogP6.14
Rot. Bonds2

About benzene;ethane;1-(2-ethylpyrimidin-4-yl)-5-methyl-3,4-dihydro-2H-quinoline

benzene;ethane;1-(2-ethylpyrimidin-4-yl)-5-methyl-3,4-dihydro-2H-quinoline (PubChem CID 91315347) has the molecular formula C24H31N3 and a molecular weight of 361.53 g/mol. Its IUPAC name is benzene;ethane;1-(2-ethylpyrimidin-4-yl)-5-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Namebenzene;ethane;1-(2-ethylpyrimidin-4-yl)-5-methyl-3,4-dihydro-2H-quinoline
PubChem CID91315347
Molecular FormulaC24H31N3
Molecular Weight361.53 g/mol
Exact Mass361.25
IUPAC Namebenzene;ethane;1-(2-ethylpyrimidin-4-yl)-5-methyl-3,4-dihydro-2H-quinoline
SMILESCC.CCc1nccc(N2CCCc3c(C)cccc32)n1.c1ccccc1
InChIInChI=1S/C16H19N3.C6H6.C2H6/c1-3-15-17-10-9-16(18-15)19-11-5-7-13-12(2)6-4-8-14(13)19;1-2-4-6-5-3-1;1-2/h4,6,8-10H,3,5,7,11H2,1-2H3;1-6H;1-2H3
InChIKeyRSJMVXPQYXLDAU-UHFFFAOYSA-N
XLogP6.14
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzene;ethane;1-(2-ethylpyrimidin-4-yl)-5-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of benzene;ethane;1-(2-ethylpyrimidin-4-yl)-5-methyl-3,4-dihydro-2H-quinoline (CID 91315347) is benzene;ethane;1-(2-ethylpyrimidin-4-yl)-5-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for benzene;ethane;1-(2-ethylpyrimidin-4-yl)-5-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for benzene;ethane;1-(2-ethylpyrimidin-4-yl)-5-methyl-3,4-dihydro-2H-quinoline is CC.CCc1nccc(N2CCCc3c(C)cccc32)n1.c1ccccc1.
What is the InChIKey of benzene;ethane;1-(2-ethylpyrimidin-4-yl)-5-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is RSJMVXPQYXLDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3.C6H6.C2H6/c1-3-15-17-10-9-16(18-15)19-11-5-7-13-12(2)6-4-8-14(13)19;1-2-4-6-5-3-1;1-2/h4,6,8-10H,3,5,7,11H2,1-2H3;1-6H;1-2H3.
What are the key properties of benzene;ethane;1-(2-ethylpyrimidin-4-yl)-5-methyl-3,4-dihydro-2H-quinoline?
benzene;ethane;1-(2-ethylpyrimidin-4-yl)-5-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 361.53 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;1-(2-ethylpyrimidin-4-yl)-5-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 91315347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).