1-(2-bromo-3-fluoro-6-methylphenyl)-3-[(1-tert-butylpyrrolidin-3-yl)methyl]urea

C17H25BrFN3O — CID 154764121

IUPAC1-(2-bromo-3-fluoro-6-methylphenyl)-3-[(1-tert-butylpyrrolidin-3-yl)methyl]urea
SMILESCc1ccc(F)c(Br)c1NC(=O)NCC1CCN(C(C)(C)C)C1
InChIInChI=1S/C17H25BrFN3O/c1-11-5-6-13(19)14(18)15(11)21-16(23)20-9-12-7-8-22(10-12)17(2,3)4/h5-6,12H,7-10H2,1-4H3,(H2,20,21,23)
InChIKeyOROYDMNFYDBABO-UHFFFAOYSA-N
MW386.31 g/mol
LogP4.14
Rot. Bonds3

About 1-(2-bromo-3-fluoro-6-methylphenyl)-3-[(1-tert-butylpyrrolidin-3-yl)methyl]urea

1-(2-bromo-3-fluoro-6-methylphenyl)-3-[(1-tert-butylpyrrolidin-3-yl)methyl]urea (PubChem CID 154764121) has the molecular formula C17H25BrFN3O and a molecular weight of 386.31 g/mol. Its IUPAC name is 1-(2-bromo-3-fluoro-6-methylphenyl)-3-[(1-tert-butylpyrrolidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-(2-bromo-3-fluoro-6-methylphenyl)-3-[(1-tert-butylpyrrolidin-3-yl)methyl]urea
PubChem CID154764121
Molecular FormulaC17H25BrFN3O
Molecular Weight386.31 g/mol
Exact Mass385.12
IUPAC Name1-(2-bromo-3-fluoro-6-methylphenyl)-3-[(1-tert-butylpyrrolidin-3-yl)methyl]urea
SMILESCc1ccc(F)c(Br)c1NC(=O)NCC1CCN(C(C)(C)C)C1
InChIInChI=1S/C17H25BrFN3O/c1-11-5-6-13(19)14(18)15(11)21-16(23)20-9-12-7-8-22(10-12)17(2,3)4/h5-6,12H,7-10H2,1-4H3,(H2,20,21,23)
InChIKeyOROYDMNFYDBABO-UHFFFAOYSA-N
XLogP4.14
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-(3-ethyl-5-methyl-1,2-oxazol-4-yl)urea
CID 126821088
1-[(1-tert-butylpyrrolidin-3-yl)methyl]-3-[3-(oxan-4-yl)phenyl]urea
CID 131962343
1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 4226014
1-(3,4-dimethylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
CID 22430495
N-[4-fluoro-3-[[1-(2-methylphenyl)pyrrolidin-3-yl]methylcarbamoylamino]phenyl]acetamide
CID 72907858
N-tert-butyl-2-[4-[[(2,6-dimethyl-3-nitrophenyl)carbamoylamino]methyl]piperidin-1-yl]acetamide
CID 167825441
1-(4-methylphenyl)-3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]urea
CID 47455465
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 95326935
1-(3,4-dimethylphenyl)-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
CID 86263595
1-(cyclopropylmethyl)-3-(2-ethyl-6-methylphenyl)urea
CID 47031896
1-[[(3R)-1-cyclopentylpyrrolidin-3-yl]methyl]-3-(2,4-dimethylphenyl)urea
CID 92717372
1-(5-chloro-2-methylphenyl)-3-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]urea
CID 23607953

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-fluoro-6-methylphenyl)-3-[(1-tert-butylpyrrolidin-3-yl)methyl]urea?
The IUPAC name of 1-(2-bromo-3-fluoro-6-methylphenyl)-3-[(1-tert-butylpyrrolidin-3-yl)methyl]urea (CID 154764121) is 1-(2-bromo-3-fluoro-6-methylphenyl)-3-[(1-tert-butylpyrrolidin-3-yl)methyl]urea.
What is the SMILES notation for 1-(2-bromo-3-fluoro-6-methylphenyl)-3-[(1-tert-butylpyrrolidin-3-yl)methyl]urea?
The canonical SMILES for 1-(2-bromo-3-fluoro-6-methylphenyl)-3-[(1-tert-butylpyrrolidin-3-yl)methyl]urea is Cc1ccc(F)c(Br)c1NC(=O)NCC1CCN(C(C)(C)C)C1.
What is the InChIKey of 1-(2-bromo-3-fluoro-6-methylphenyl)-3-[(1-tert-butylpyrrolidin-3-yl)methyl]urea?
The InChIKey is OROYDMNFYDBABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrFN3O/c1-11-5-6-13(19)14(18)15(11)21-16(23)20-9-12-7-8-22(10-12)17(2,3)4/h5-6,12H,7-10H2,1-4H3,(H2,20,21,23).
What are the key properties of 1-(2-bromo-3-fluoro-6-methylphenyl)-3-[(1-tert-butylpyrrolidin-3-yl)methyl]urea?
1-(2-bromo-3-fluoro-6-methylphenyl)-3-[(1-tert-butylpyrrolidin-3-yl)methyl]urea has a molecular weight of 386.31 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-fluoro-6-methylphenyl)-3-[(1-tert-butylpyrrolidin-3-yl)methyl]urea is sourced from PubChem (CID 154764121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).