3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea

C21H25BrFN5O2 — CID 168958192

IUPAC3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea
SMILESCn1ccc(N2CCC[C@@H](N(C(=O)NCc3ccc(Br)cc3F)C3CC3)C2)nc1=O
InChIInChI=1S/C21H25BrFN5O2/c1-26-10-8-19(25-21(26)30)27-9-2-3-17(13-27)28(16-6-7-16)20(29)24-12-14-4-5-15(22)11-18(14)23/h4-5,8,10-11,16-17H,2-3,6-7,9,12-13H2,1H3,(H,24,29)/t17-/m1/s1
InChIKeyFOPXXYBTBCSGFW-QGZVFWFLSA-N
MW478.37 g/mol
LogP3.02
Rot. Bonds5

About 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea

3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea (PubChem CID 168958192) has the molecular formula C21H25BrFN5O2 and a molecular weight of 478.37 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea
PubChem CID168958192
Molecular FormulaC21H25BrFN5O2
Molecular Weight478.37 g/mol
Exact Mass477.12
IUPAC Name3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea
SMILESCn1ccc(N2CCC[C@@H](N(C(=O)NCc3ccc(Br)cc3F)C3CC3)C2)nc1=O
InChIInChI=1S/C21H25BrFN5O2/c1-26-10-8-19(25-21(26)30)27-9-2-3-17(13-27)28(16-6-7-16)20(29)24-12-14-4-5-15(22)11-18(14)23/h4-5,8,10-11,16-17H,2-3,6-7,9,12-13H2,1H3,(H,24,29)/t17-/m1/s1
InChIKeyFOPXXYBTBCSGFW-QGZVFWFLSA-N
XLogP3.02
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-Fluorophenyl)methyl]-4-{3-methyl-2H,3H-imidazo[1,2-C]pyrimidin-7-YL}piperazine-1-carboxamide
CID 53184244
4-(2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)-N-(4-fluorobenzyl)tetrahydro-1(2H)-pyrazinecarboxamide
CID 53184332
"4-(2-ethyl-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)-N-(3-fluorobenzyl)tetrahydro-1(2H)-pyrazinecarboxamide"
CID 87052650
5-amino-4-[(4-bromo-3-fluorophenyl)methylamino]-6-methyl-1H-pyrimidin-2-one
CID 138701139
(3R,5S)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-fluoro-N-methylpiperidine-1-carboxamide
CID 165119675
(3R)-3-[(4-bromo-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 165119902
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[1-(5-fluoro-2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea
CID 168958202
3-[(4-Bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea
CID 168958222
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-yl)piperidin-3-yl]urea
CID 168958300
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea
CID 168958308
5-[(3-bromo-4-fluorophenyl)methyl]-1-[(2E,4Z)-hepta-2,4-dien-3-yl]-4-(4-imino-6-methyl-3-methylidenecyclohexa-1,5-dien-1-yl)imino-6-methylidene-1,3,5-triazinan-2-one
CID 169580861
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea
CID 170009533

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea (CID 168958192) is 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea is Cn1ccc(N2CCC[C@@H](N(C(=O)NCc3ccc(Br)cc3F)C3CC3)C2)nc1=O.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea?
The InChIKey is FOPXXYBTBCSGFW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H25BrFN5O2/c1-26-10-8-19(25-21(26)30)27-9-2-3-17(13-27)28(16-6-7-16)20(29)24-12-14-4-5-15(22)11-18(14)23/h4-5,8,10-11,16-17H,2-3,6-7,9,12-13H2,1H3,(H,24,29)/t17-/m1/s1.
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea?
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea has a molecular weight of 478.37 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(1-methyl-2-oxopyrimidin-4-yl)piperidin-3-yl]urea is sourced from PubChem (CID 168958192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).