1-[bis(1-methylimidazol-2-yl)methyl]-3-(5-fluoro-4-methoxy-2-methylphenyl)urea

C18H21FN6O2 — CID 126822365

IUPAC1-[bis(1-methylimidazol-2-yl)methyl]-3-(5-fluoro-4-methoxy-2-methylphenyl)urea
SMILESCOc1cc(C)c(NC(=O)NC(c2nccn2C)c2nccn2C)cc1F
InChIInChI=1S/C18H21FN6O2/c1-11-9-14(27-4)12(19)10-13(11)22-18(26)23-15(16-20-5-7-24(16)2)17-21-6-8-25(17)3/h5-10,15H,1-4H3,(H2,22,23,26)
InChIKeyHBWFDNQXDBEIPI-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.52
Rot. Bonds5

About 1-[bis(1-methylimidazol-2-yl)methyl]-3-(5-fluoro-4-methoxy-2-methylphenyl)urea

1-[bis(1-methylimidazol-2-yl)methyl]-3-(5-fluoro-4-methoxy-2-methylphenyl)urea (PubChem CID 126822365) has the molecular formula C18H21FN6O2 and a molecular weight of 372.40 g/mol. Its IUPAC name is 1-[bis(1-methylimidazol-2-yl)methyl]-3-(5-fluoro-4-methoxy-2-methylphenyl)urea.

Molecular Properties

Compound Name1-[bis(1-methylimidazol-2-yl)methyl]-3-(5-fluoro-4-methoxy-2-methylphenyl)urea
PubChem CID126822365
Molecular FormulaC18H21FN6O2
Molecular Weight372.40 g/mol
Exact Mass372.17
IUPAC Name1-[bis(1-methylimidazol-2-yl)methyl]-3-(5-fluoro-4-methoxy-2-methylphenyl)urea
SMILESCOc1cc(C)c(NC(=O)NC(c2nccn2C)c2nccn2C)cc1F
InChIInChI=1S/C18H21FN6O2/c1-11-9-14(27-4)12(19)10-13(11)22-18(26)23-15(16-20-5-7-24(16)2)17-21-6-8-25(17)3/h5-10,15H,1-4H3,(H2,22,23,26)
InChIKeyHBWFDNQXDBEIPI-UHFFFAOYSA-N
XLogP2.52
TPSA86.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-fluoro-4-methoxy-2-methylphenyl)-3-methylurea
CID 126789448
1-(2,4-difluorophenyl)-3-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 25390775
1-(2,4-difluorophenyl)-3-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 25390773
1-(2,4-difluorophenyl)-3-[(R)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 25390771
1-(2,4-difluorophenyl)-3-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 25390772
1-(2,4-difluorophenyl)-3-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 41430485
1-[bis(1-methylimidazol-2-yl)methyl]-3-[2-(1,1-difluoroethyl)phenyl]urea
CID 154765474
1-[(R)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[(2-methoxyphenyl)methyl]urea
CID 38203555
1-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(2-fluorophenyl)urea
CID 41430470
N-[(R)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(3-methoxy-4-methylphenyl)acetamide
CID 25371569
1-[(S)-(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-methylphenyl)urea
CID 41430481
N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3,5-dimethoxy-4-methylbenzamide
CID 25341523

Frequently Asked Questions

What is the IUPAC name of 1-[bis(1-methylimidazol-2-yl)methyl]-3-(5-fluoro-4-methoxy-2-methylphenyl)urea?
The IUPAC name of 1-[bis(1-methylimidazol-2-yl)methyl]-3-(5-fluoro-4-methoxy-2-methylphenyl)urea (CID 126822365) is 1-[bis(1-methylimidazol-2-yl)methyl]-3-(5-fluoro-4-methoxy-2-methylphenyl)urea.
What is the SMILES notation for 1-[bis(1-methylimidazol-2-yl)methyl]-3-(5-fluoro-4-methoxy-2-methylphenyl)urea?
The canonical SMILES for 1-[bis(1-methylimidazol-2-yl)methyl]-3-(5-fluoro-4-methoxy-2-methylphenyl)urea is COc1cc(C)c(NC(=O)NC(c2nccn2C)c2nccn2C)cc1F.
What is the InChIKey of 1-[bis(1-methylimidazol-2-yl)methyl]-3-(5-fluoro-4-methoxy-2-methylphenyl)urea?
The InChIKey is HBWFDNQXDBEIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O2/c1-11-9-14(27-4)12(19)10-13(11)22-18(26)23-15(16-20-5-7-24(16)2)17-21-6-8-25(17)3/h5-10,15H,1-4H3,(H2,22,23,26).
What are the key properties of 1-[bis(1-methylimidazol-2-yl)methyl]-3-(5-fluoro-4-methoxy-2-methylphenyl)urea?
1-[bis(1-methylimidazol-2-yl)methyl]-3-(5-fluoro-4-methoxy-2-methylphenyl)urea has a molecular weight of 372.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(1-methylimidazol-2-yl)methyl]-3-(5-fluoro-4-methoxy-2-methylphenyl)urea is sourced from PubChem (CID 126822365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).