6-(3,4-dichlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride

C18H19Cl3N4 — CID 159260871

IUPAC6-(3,4-dichlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride
SMILESCc1nc(N2CCCCC2)c2[nH]c(-c3ccc(Cl)c(Cl)c3)cc2n1.Cl
InChIInChI=1S/C18H18Cl2N4.ClH/c1-11-21-16-10-15(12-5-6-13(19)14(20)9-12)23-17(16)18(22-11)24-7-3-2-4-8-24;/h5-6,9-10,23H,2-4,7-8H2,1H3;1H
InChIKeyOXEFJSXRPWSEKI-UHFFFAOYSA-N
MW397.74 g/mol
LogP5.65
Rot. Bonds2

About 6-(3,4-dichlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride

6-(3,4-dichlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride (PubChem CID 159260871) has the molecular formula C18H19Cl3N4 and a molecular weight of 397.74 g/mol. Its IUPAC name is 6-(3,4-dichlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name6-(3,4-dichlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride
PubChem CID159260871
Molecular FormulaC18H19Cl3N4
Molecular Weight397.74 g/mol
Exact Mass396.07
IUPAC Name6-(3,4-dichlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride
SMILESCc1nc(N2CCCCC2)c2[nH]c(-c3ccc(Cl)c(Cl)c3)cc2n1.Cl
InChIInChI=1S/C18H18Cl2N4.ClH/c1-11-21-16-10-15(12-5-6-13(19)14(20)9-12)23-17(16)18(22-11)24-7-3-2-4-8-24;/h5-6,9-10,23H,2-4,7-8H2,1H3;1H
InChIKeyOXEFJSXRPWSEKI-UHFFFAOYSA-N
XLogP5.65
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.74
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3,4-dimethylphenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride
CID 162331783
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride
CID 160836227
2-methyl-4-piperidin-1-yl-6-[4-(trifluoromethyl)phenyl]-5H-pyrrolo[3,2-d]pyrimidine
CID 10786956
6-(3,5-difluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 11793187
6-(2-fluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
CID 18511076
[4-(2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenyl] 2,2-dimethylpropanoate
CID 21129799
6-(furan-2-yl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine
CID 10519637
2-methyl-4-piperidin-1-yl-6-propyl-5H-pyrrolo[3,2-d]pyrimidine
CID 10589936
6-phenyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 10685135
2-methyl-6-(2-phenylethyl)-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
CID 18511203
6-phenyl-4-piperidin-1-yl-2-(trifluoromethyl)-5H-pyrrolo[3,2-d]pyrimidine;hydrate;hydrochloride
CID 18511378
2-methyl-4-(2-methylpiperidin-1-yl)-6-phenyl-5H-pyrrolo[3,2-d]pyrimidine
CID 10807285

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dichlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride?
The IUPAC name of 6-(3,4-dichlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride (CID 159260871) is 6-(3,4-dichlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride.
What is the SMILES notation for 6-(3,4-dichlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride?
The canonical SMILES for 6-(3,4-dichlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride is Cc1nc(N2CCCCC2)c2[nH]c(-c3ccc(Cl)c(Cl)c3)cc2n1.Cl.
What is the InChIKey of 6-(3,4-dichlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride?
The InChIKey is OXEFJSXRPWSEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4.ClH/c1-11-21-16-10-15(12-5-6-13(19)14(20)9-12)23-17(16)18(22-11)24-7-3-2-4-8-24;/h5-6,9-10,23H,2-4,7-8H2,1H3;1H.
What are the key properties of 6-(3,4-dichlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride?
6-(3,4-dichlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride has a molecular weight of 397.74 g/mol, XLogP of 5.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine;hydrochloride is sourced from PubChem (CID 159260871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).