2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride

C22H22Cl2N2 — CID 69239082

IUPAC2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
SMILESCl.Clc1cccc(C2=NCCCN2)c1CCc1cccc2ccccc12
InChIInChI=1S/C22H21ClN2.ClH/c23-21-11-4-10-20(22-24-14-5-15-25-22)19(21)13-12-17-8-3-7-16-6-1-2-9-18(16)17;/h1-4,6-11H,5,12-15H2,(H,24,25);1H
InChIKeyZMQMZRMVXXTLFI-UHFFFAOYSA-N
MW385.34 g/mol
LogP5.44
Rot. Bonds4

About 2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride

2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride (PubChem CID 69239082) has the molecular formula C22H22Cl2N2 and a molecular weight of 385.34 g/mol. Its IUPAC name is 2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride.

Molecular Properties

Compound Name2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
PubChem CID69239082
Molecular FormulaC22H22Cl2N2
Molecular Weight385.34 g/mol
Exact Mass384.12
IUPAC Name2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride
SMILESCl.Clc1cccc(C2=NCCCN2)c1CCc1cccc2ccccc12
InChIInChI=1S/C22H21ClN2.ClH/c23-21-11-4-10-20(22-24-14-5-15-25-22)19(21)13-12-17-8-3-7-16-6-1-2-9-18(16)17;/h1-4,6-11H,5,12-15H2,(H,24,25);1H
InChIKeyZMQMZRMVXXTLFI-UHFFFAOYSA-N
XLogP5.44
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.34
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;3-(2-naphthalen-1-ylethyl)-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
CID 143153163
2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol
CID 142044184
N-(2-naphthalen-1-ylethyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110915371
2-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1,4,5,6-tetrahydropyrimidine
CID 82240364
2-(2-naphthalen-1-ylethyl)-4,5-dihydro-1H-imidazole;hydrochloride
CID 3086490
1-[2-(2-chlorophenyl)ethyl]naphthalene
CID 20686215
2-[2-[(4-chlorophenyl)methoxymethyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 82239973
2-[2-[2-(2-ethyl-5-methylphenyl)ethyl]-3-methylphenyl]-1,4,5,6-tetrahydropyrimidine
CID 142160804
2-[2-[(4-methylnaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744884
2-[2-[(4-fluoronaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744756
2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744940
2-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744993

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
The IUPAC name of 2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride (CID 69239082) is 2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride.
What is the SMILES notation for 2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
The canonical SMILES for 2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride is Cl.Clc1cccc(C2=NCCCN2)c1CCc1cccc2ccccc12.
What is the InChIKey of 2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
The InChIKey is ZMQMZRMVXXTLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2.ClH/c23-21-11-4-10-20(22-24-14-5-15-25-22)19(21)13-12-17-8-3-7-16-6-1-2-9-18(16)17;/h1-4,6-11H,5,12-15H2,(H,24,25);1H.
What are the key properties of 2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride?
2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride has a molecular weight of 385.34 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-2-(2-naphthalen-1-ylethyl)phenyl]-1,4,5,6-tetrahydropyrimidine;hydrochloride is sourced from PubChem (CID 69239082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).