3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea

C20H23BrFN5O2 — CID 170009533

IUPAC3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea
SMILESO=C(NCc1ccc(Br)cc1F)N(C1CC1)[C@@H]1CCCN(c2nccc(=O)[nH]2)C1
InChIInChI=1S/C20H23BrFN5O2/c21-14-4-3-13(17(22)10-14)11-24-20(29)27(15-5-6-15)16-2-1-9-26(12-16)19-23-8-7-18(28)25-19/h3-4,7-8,10,15-16H,1-2,5-6,9,11-12H2,(H,24,29)(H,23,25,28)/t16-/m1/s1
InChIKeyOYZQBWKLHFOIGT-MRXNPFEDSA-N
MW464.34 g/mol
LogP3.01
Rot. Bonds5

About 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea

3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea (PubChem CID 170009533) has the molecular formula C20H23BrFN5O2 and a molecular weight of 464.34 g/mol. Its IUPAC name is 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea.

Molecular Properties

Compound Name3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea
PubChem CID170009533
Molecular FormulaC20H23BrFN5O2
Molecular Weight464.34 g/mol
Exact Mass463.10
IUPAC Name3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea
SMILESO=C(NCc1ccc(Br)cc1F)N(C1CC1)[C@@H]1CCCN(c2nccc(=O)[nH]2)C1
InChIInChI=1S/C20H23BrFN5O2/c21-14-4-3-13(17(22)10-14)11-24-20(29)27(15-5-6-15)16-2-1-9-26(12-16)19-23-8-7-18(28)25-19/h3-4,7-8,10,15-16H,1-2,5-6,9,11-12H2,(H,24,29)(H,23,25,28)/t16-/m1/s1
InChIKeyOYZQBWKLHFOIGT-MRXNPFEDSA-N
XLogP3.01
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[3(R)-Amino-piperidin-1-yl]-1-(2-bromo-benzyl)-1H-pyrimidine-2,4-dione
CID 11291901
Trelagliptin Impurity 47
CID 11464036
1-[(3S)-1-[1-(4-bromo-2,3-difluorophenyl)-3-methylbutyl]piperidin-3-yl]-5-methylpyrimidine-2,4-dione
CID 90683051
2-Amino-4-(4-bromophenyl)-8-(trifluoromethyl)-3,4-dihydro-6H-pyrimido[1,2-a]-1,3,5-triazine-6-one
CID 136655897
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one
CID 11372439
6-(3-Aminopiperidin-1-yl)-1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrimidine-2,4-dione
CID 23652764
2-(3-Aminopiperidin-1-yl)-3-[(2-bromophenyl)methyl]-5-fluoropyrimidin-4-one
CID 68625788
6-[4-(2-Bromo-5-fluoro-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one
CID 136102544
4-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136102548
6-[4-(5-Bromo-2-fluoro-benzyl)-piperazin-1-yl]-3H-pyrimidin-4-one
CID 136102550
2-[(3R)-3-aminopiperidin-1-yl]-3-benzyl-5-fluoropyrimidin-4-one
CID 141346926
3-[(2-Bromophenyl)methyl]-5-fluoro-2-piperidin-1-ylpyrimidin-4-one
CID 143550049

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea?
The IUPAC name of 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea (CID 170009533) is 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea.
What is the SMILES notation for 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea?
The canonical SMILES for 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea is O=C(NCc1ccc(Br)cc1F)N(C1CC1)[C@@H]1CCCN(c2nccc(=O)[nH]2)C1.
What is the InChIKey of 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea?
The InChIKey is OYZQBWKLHFOIGT-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23BrFN5O2/c21-14-4-3-13(17(22)10-14)11-24-20(29)27(15-5-6-15)16-2-1-9-26(12-16)19-23-8-7-18(28)25-19/h3-4,7-8,10,15-16H,1-2,5-6,9,11-12H2,(H,24,29)(H,23,25,28)/t16-/m1/s1.
What are the key properties of 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea?
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea has a molecular weight of 464.34 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea is sourced from PubChem (CID 170009533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).