2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine

C22H22N2OS — CID 22744940

IUPAC2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCOc1ccc2ccccc2c1CSc1ccccc1C1=NCCCN1
InChIInChI=1S/C22H22N2OS/c1-25-20-12-11-16-7-2-3-8-17(16)19(20)15-26-21-10-5-4-9-18(21)22-23-13-6-14-24-22/h2-5,7-12H,6,13-15H2,1H3,(H,23,24)
InChIKeyJDLIHUYYNCQAES-UHFFFAOYSA-N
MW362.50 g/mol
LogP4.88
Rot. Bonds5

About 2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine

2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 22744940) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID22744940
Molecular FormulaC22H22N2OS
Molecular Weight362.50 g/mol
Exact Mass362.15
IUPAC Name2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
SMILESCOc1ccc2ccccc2c1CSc1ccccc1C1=NCCCN1
InChIInChI=1S/C22H22N2OS/c1-25-20-12-11-16-7-2-3-8-17(16)19(20)15-26-21-10-5-4-9-18(21)22-23-13-6-14-24-22/h2-5,7-12H,6,13-15H2,1H3,(H,23,24)
InChIKeyJDLIHUYYNCQAES-UHFFFAOYSA-N
XLogP4.88
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[2-methoxy-5-(4-methoxyphenyl)phenyl]methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744969
2-(naphthalen-1-ylsulfanylmethyl)-3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenol
CID 142044184
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 22744813
hydroxy-[4-methoxy-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl]-methylideneazanium
CID 147484748
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
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-2-(1,4,5,6-tetrahydropyrimidin-2-yl)quinoline
CID 20628478
2-[2-[(2,6-dimethoxyphenyl)methoxy]-3-methoxyphenyl]-1,4,5,6-tetrahydropyrimidine
CID 82252949
6-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]-3H-azepine
CID 143152937
N-(2-methoxyphenyl)-2-(1,4,5,6-tetrahydropyrimidin-2-yl)aniline
CID 82249227
2-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1,4,5,6-tetrahydropyrimidine
CID 82240364
[4-(cyclopentylmethyl)-3-[[2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]sulfanylmethyl]phenyl] thiohypofluorite
CID 142160735

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine (CID 22744940) is 2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is COc1ccc2ccccc2c1CSc1ccccc1C1=NCCCN1.
What is the InChIKey of 2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is JDLIHUYYNCQAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-25-20-12-11-16-7-2-3-8-17(16)19(20)15-26-21-10-5-4-9-18(21)22-23-13-6-14-24-22/h2-5,7-12H,6,13-15H2,1H3,(H,23,24).
What are the key properties of 2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine?
2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 362.50 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methoxynaphthalen-1-yl)methylsulfanyl]phenyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 22744940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).