1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[2-(4,5-dimethylimidazol-1-yl)ethyl]urea

C16H18F2N6O — CID 166313121

IUPAC1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[2-(4,5-dimethylimidazol-1-yl)ethyl]urea
SMILESCc1ncn(CCNC(=O)Nc2ccc3nc(C(F)F)[nH]c3c2)c1C
InChIInChI=1S/C16H18F2N6O/c1-9-10(2)24(8-20-9)6-5-19-16(25)21-11-3-4-12-13(7-11)23-15(22-12)14(17)18/h3-4,7-8,14H,5-6H2,1-2H3,(H,22,23)(H2,19,21,25)
InChIKeyUHHDYKGRUBHEOB-UHFFFAOYSA-N
MW348.36 g/mol
LogP3.14
Rot. Bonds5

About 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[2-(4,5-dimethylimidazol-1-yl)ethyl]urea

1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[2-(4,5-dimethylimidazol-1-yl)ethyl]urea (PubChem CID 166313121) has the molecular formula C16H18F2N6O and a molecular weight of 348.36 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[2-(4,5-dimethylimidazol-1-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[2-(4,5-dimethylimidazol-1-yl)ethyl]urea
PubChem CID166313121
Molecular FormulaC16H18F2N6O
Molecular Weight348.36 g/mol
Exact Mass348.15
IUPAC Name1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[2-(4,5-dimethylimidazol-1-yl)ethyl]urea
SMILESCc1ncn(CCNC(=O)Nc2ccc3nc(C(F)F)[nH]c3c2)c1C
InChIInChI=1S/C16H18F2N6O/c1-9-10(2)24(8-20-9)6-5-19-16(25)21-11-3-4-12-13(7-11)23-15(22-12)14(17)18/h3-4,7-8,14H,5-6H2,1-2H3,(H,22,23)(H2,19,21,25)
InChIKeyUHHDYKGRUBHEOB-UHFFFAOYSA-N
XLogP3.14
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[1-(2-hydroxyethyl)cyclopropyl]methyl]urea
CID 126789939
2-[(2-propan-2-yl-3H-benzimidazol-5-yl)carbamoylamino]acetic acid
CID 98034048
N-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-1-methylpyrazole-4-carboxamide
CID 75391625
1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]urea
CID 126784919
1-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(2-propan-2-yl-3H-benzimidazol-5-yl)urea
CID 72921115
1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-(1-hydroxy-3-phenylpropan-2-yl)urea
CID 71906546
1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[[3-(2-hydroxyethyl)oxolan-3-yl]methyl]urea
CID 126787623
1-(4-chlorophenyl)-3-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]urea
CID 121120963
N-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-6-oxo-1H-pyridazine-3-carboxamide
CID 166187226
N-[2-(difluoromethyl)-3H-benzimidazol-5-yl]cyclopentene-1-carboxamide
CID 97246512
N-[2-(difluoromethyl)-3H-benzimidazol-5-yl]thiadiazole-4-carboxamide
CID 75391622
N'-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide;2,2,2-trifluoroacetic acid
CID 166234170

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[2-(4,5-dimethylimidazol-1-yl)ethyl]urea?
The IUPAC name of 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[2-(4,5-dimethylimidazol-1-yl)ethyl]urea (CID 166313121) is 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[2-(4,5-dimethylimidazol-1-yl)ethyl]urea.
What is the SMILES notation for 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[2-(4,5-dimethylimidazol-1-yl)ethyl]urea?
The canonical SMILES for 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[2-(4,5-dimethylimidazol-1-yl)ethyl]urea is Cc1ncn(CCNC(=O)Nc2ccc3nc(C(F)F)[nH]c3c2)c1C.
What is the InChIKey of 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[2-(4,5-dimethylimidazol-1-yl)ethyl]urea?
The InChIKey is UHHDYKGRUBHEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N6O/c1-9-10(2)24(8-20-9)6-5-19-16(25)21-11-3-4-12-13(7-11)23-15(22-12)14(17)18/h3-4,7-8,14H,5-6H2,1-2H3,(H,22,23)(H2,19,21,25).
What are the key properties of 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[2-(4,5-dimethylimidazol-1-yl)ethyl]urea?
1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[2-(4,5-dimethylimidazol-1-yl)ethyl]urea has a molecular weight of 348.36 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-3H-benzimidazol-5-yl]-3-[2-(4,5-dimethylimidazol-1-yl)ethyl]urea is sourced from PubChem (CID 166313121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).