6-(4-chlorophenyl)-6-methyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindole

C18H17ClN2 — CID 11000971

IUPAC6-(4-chlorophenyl)-6-methyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindole
SMILESCC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCCN21
InChIInChI=1S/C18H17ClN2/c1-18(13-7-9-14(19)10-8-13)16-6-3-2-5-15(16)17-20-11-4-12-21(17)18/h2-3,5-10H,4,11-12H2,1H3
InChIKeyYJFUNBFSTGZINW-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.07
Rot. Bonds1

About 6-(4-chlorophenyl)-6-methyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindole

6-(4-chlorophenyl)-6-methyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindole (PubChem CID 11000971) has the molecular formula C18H17ClN2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-6-methyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindole.

Molecular Properties

Compound Name6-(4-chlorophenyl)-6-methyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindole
PubChem CID11000971
Molecular FormulaC18H17ClN2
Molecular Weight296.80 g/mol
Exact Mass296.11
IUPAC Name6-(4-chlorophenyl)-6-methyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindole
SMILESCC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCCN21
InChIInChI=1S/C18H17ClN2/c1-18(13-7-9-14(19)10-8-13)16-6-3-2-5-15(16)17-20-11-4-12-21(17)18/h2-3,5-10H,4,11-12H2,1H3
InChIKeyYJFUNBFSTGZINW-UHFFFAOYSA-N
XLogP4.07
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-6-methyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindole?
The IUPAC name of 6-(4-chlorophenyl)-6-methyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindole (CID 11000971) is 6-(4-chlorophenyl)-6-methyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindole.
What is the SMILES notation for 6-(4-chlorophenyl)-6-methyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindole?
The canonical SMILES for 6-(4-chlorophenyl)-6-methyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindole is CC1(c2ccc(Cl)cc2)c2ccccc2C2=NCCCN21.
What is the InChIKey of 6-(4-chlorophenyl)-6-methyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindole?
The InChIKey is YJFUNBFSTGZINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2/c1-18(13-7-9-14(19)10-8-13)16-6-3-2-5-15(16)17-20-11-4-12-21(17)18/h2-3,5-10H,4,11-12H2,1H3.
What are the key properties of 6-(4-chlorophenyl)-6-methyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindole?
6-(4-chlorophenyl)-6-methyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindole has a molecular weight of 296.80 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-6-methyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindole is sourced from PubChem (CID 11000971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).