4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidine

C23H21ClN4O — CID 157117174

IUPAC4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidine
SMILESCOc1cc(Cc2nccc(Cc3cccc(Cl)c3)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H21ClN4O/c1-16-14-28(15-26-16)21-7-6-18(12-22(21)29-2)13-23-25-9-8-20(27-23)11-17-4-3-5-19(24)10-17/h3-10,12,14-15H,11,13H2,1-2H3
InChIKeyAHNSXFROPOUSNO-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.81
Rot. Bonds6

About 4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidine

4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidine (PubChem CID 157117174) has the molecular formula C23H21ClN4O and a molecular weight of 404.90 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidine.

Molecular Properties

Compound Name4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidine
PubChem CID157117174
Molecular FormulaC23H21ClN4O
Molecular Weight404.90 g/mol
Exact Mass404.14
IUPAC Name4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidine
SMILESCOc1cc(Cc2nccc(Cc3cccc(Cl)c3)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C23H21ClN4O/c1-16-14-28(15-26-16)21-7-6-18(12-22(21)29-2)13-23-25-9-8-20(27-23)11-17-4-3-5-19(24)10-17/h3-10,12,14-15H,11,13H2,1-2H3
InChIKeyAHNSXFROPOUSNO-UHFFFAOYSA-N
XLogP4.81
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-methylpyrimidine
CID 146993141
[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidin-4-yl]methyl acetate
CID 161238815
2-[(3-fluorophenyl)methyl]-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyridine
CID 161463309
2-[(4-chlorophenyl)methyl]-4-methoxy-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-1,3,5-triazine
CID 161459860
[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methanamine
CID 68592145
2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-7-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine
CID 58375669
5-(4-chlorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyridin-7-one
CID 58375688
8-(4-fluorophenyl)-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-6-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 58375643
2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-7-(2-methylphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonitrile
CID 58375729
ethyl 2-[2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-5-phenylpyrimidin-4-yl]-2-phenylacetate
CID 159997126
3-methoxy-4-(4-methylimidazol-1-yl)benzenesulfonyl chloride
CID 59591064
N-[[2-[(3-chlorophenyl)methyl]pyrimidin-4-yl]methyl]propan-1-amine
CID 62747011

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidine?
The IUPAC name of 4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidine (CID 157117174) is 4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidine.
What is the SMILES notation for 4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidine?
The canonical SMILES for 4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidine is COc1cc(Cc2nccc(Cc3cccc(Cl)c3)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidine?
The InChIKey is AHNSXFROPOUSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O/c1-16-14-28(15-26-16)21-7-6-18(12-22(21)29-2)13-23-25-9-8-20(27-23)11-17-4-3-5-19(24)10-17/h3-10,12,14-15H,11,13H2,1-2H3.
What are the key properties of 4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidine?
4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidine has a molecular weight of 404.90 g/mol, XLogP of 4.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chlorophenyl)methyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]pyrimidine is sourced from PubChem (CID 157117174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).