2-[[3-chloro-2-[3-[(4-methoxyphenyl)methyl]phenyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine

C25H25ClN2O — CID 68649649

IUPAC2-[[3-chloro-2-[3-[(4-methoxyphenyl)methyl]phenyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine
SMILESCOc1ccc(Cc2cccc(-c3c(Cl)cccc3CC3=NCCCN3)c2)cc1
InChIInChI=1S/C25H25ClN2O/c1-29-22-11-9-18(10-12-22)15-19-5-2-6-20(16-19)25-21(7-3-8-23(25)26)17-24-27-13-4-14-28-24/h2-3,5-12,16H,4,13-15,17H2,1H3,(H,27,28)
InChIKeyBYSMVHNTWMMYDX-UHFFFAOYSA-N
MW404.94 g/mol
LogP5.54
Rot. Bonds6

About 2-[[3-chloro-2-[3-[(4-methoxyphenyl)methyl]phenyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine

2-[[3-chloro-2-[3-[(4-methoxyphenyl)methyl]phenyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine (PubChem CID 68649649) has the molecular formula C25H25ClN2O and a molecular weight of 404.94 g/mol. Its IUPAC name is 2-[[3-chloro-2-[3-[(4-methoxyphenyl)methyl]phenyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine.

Molecular Properties

Compound Name2-[[3-chloro-2-[3-[(4-methoxyphenyl)methyl]phenyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine
PubChem CID68649649
Molecular FormulaC25H25ClN2O
Molecular Weight404.94 g/mol
Exact Mass404.17
IUPAC Name2-[[3-chloro-2-[3-[(4-methoxyphenyl)methyl]phenyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine
SMILESCOc1ccc(Cc2cccc(-c3c(Cl)cccc3CC3=NCCCN3)c2)cc1
InChIInChI=1S/C25H25ClN2O/c1-29-22-11-9-18(10-12-22)15-19-5-2-6-20(16-19)25-21(7-3-8-23(25)26)17-24-27-13-4-14-28-24/h2-3,5-12,16H,4,13-15,17H2,1H3,(H,27,28)
InChIKeyBYSMVHNTWMMYDX-UHFFFAOYSA-N
XLogP5.54
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl]-1,4,5,6-tetrahydropyrimidine
CID 126982340
8-[3-[(4-methoxyphenyl)methyl]phenyl]-8-phenyl-3,4-dihydro-2H-imidazo[1,5-a]pyrimidin-6-amine
CID 11618427
2-[(3,5-dimethoxyphenyl)methyl]-4,5-dihydro-1H-imidazole
CID 71404403
2-[2-fluoro-6-[(4-methoxyphenyl)methoxy]phenyl]-1,4,5,6-tetrahydropyrimidine
CID 82239954
3-[(4-methoxyphenyl)methyl]-5-(2,3,4,5-tetrahydropyridin-6-yl)pyridine
CID 44516998
3-[(4-methoxyphenyl)methyl]benzonitrile
CID 126697146
2-[(2-benzyl-4-chlorophenyl)methyl]-4,5-dihydro-1H-imidazole
CID 170150906
N-ethyl-N-[[3-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]methyl]ethanamine
CID 82244191
2-(naphthalen-1-ylmethyl)-4,5-dihydro-1H-imidazole
CID 4436
1-benzyl-4-methoxybenzene;molecular nitrogen
CID 175140604
2-[2-[2-[5-bromo-2-(4-methoxyphenyl)phenyl]ethyl]-3-chlorophenyl]-4,5-dihydro-1H-imidazole
CID 59715230
2-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1,4,5,6-tetrahydropyrimidine
CID 82240364

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-2-[3-[(4-methoxyphenyl)methyl]phenyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine?
The IUPAC name of 2-[[3-chloro-2-[3-[(4-methoxyphenyl)methyl]phenyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine (CID 68649649) is 2-[[3-chloro-2-[3-[(4-methoxyphenyl)methyl]phenyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine.
What is the SMILES notation for 2-[[3-chloro-2-[3-[(4-methoxyphenyl)methyl]phenyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine?
The canonical SMILES for 2-[[3-chloro-2-[3-[(4-methoxyphenyl)methyl]phenyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine is COc1ccc(Cc2cccc(-c3c(Cl)cccc3CC3=NCCCN3)c2)cc1.
What is the InChIKey of 2-[[3-chloro-2-[3-[(4-methoxyphenyl)methyl]phenyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine?
The InChIKey is BYSMVHNTWMMYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O/c1-29-22-11-9-18(10-12-22)15-19-5-2-6-20(16-19)25-21(7-3-8-23(25)26)17-24-27-13-4-14-28-24/h2-3,5-12,16H,4,13-15,17H2,1H3,(H,27,28).
What are the key properties of 2-[[3-chloro-2-[3-[(4-methoxyphenyl)methyl]phenyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine?
2-[[3-chloro-2-[3-[(4-methoxyphenyl)methyl]phenyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine has a molecular weight of 404.94 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-2-[3-[(4-methoxyphenyl)methyl]phenyl]phenyl]methyl]-1,4,5,6-tetrahydropyrimidine is sourced from PubChem (CID 68649649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).