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

C20H23ClFN5O3 — CID 170011355

IUPAC3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea
SMILESO=C(NCc1ccc(Cl)cc1F)N(C1CC1)[C@@H]1CCCN(c2nc(O)cc(=O)[nH]2)C1
InChIInChI=1S/C20H23ClFN5O3/c21-13-4-3-12(16(22)8-13)10-23-20(30)27(14-5-6-14)15-2-1-7-26(11-15)19-24-17(28)9-18(29)25-19/h3-4,8-9,14-15H,1-2,5-7,10-11H2,(H,23,30)(H2,24,25,28,29)/t15-/m1/s1
InChIKeyBXXNTOGCCHKXRB-OAHLLOKOSA-N
MW435.89 g/mol
LogP2.61
Rot. Bonds5

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

3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea (PubChem CID 170011355) has the molecular formula C20H23ClFN5O3 and a molecular weight of 435.89 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea.

Molecular Properties

Compound Name3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea
PubChem CID170011355
Molecular FormulaC20H23ClFN5O3
Molecular Weight435.89 g/mol
Exact Mass435.15
IUPAC Name3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea
SMILESO=C(NCc1ccc(Cl)cc1F)N(C1CC1)[C@@H]1CCCN(c2nc(O)cc(=O)[nH]2)C1
InChIInChI=1S/C20H23ClFN5O3/c21-13-4-3-12(16(22)8-13)10-23-20(30)27(14-5-6-14)15-2-1-7-26(11-15)19-24-17(28)9-18(29)25-19/h3-4,8-9,14-15H,1-2,5-7,10-11H2,(H,23,30)(H2,24,25,28,29)/t15-/m1/s1
InChIKeyBXXNTOGCCHKXRB-OAHLLOKOSA-N
XLogP2.61
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.89
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea
CID 168958303
1-cyclopropyl-3-[(2,4-difluorophenyl)methyl]-1-[1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea
CID 168958225
1-cyclopropyl-3-[(2-fluoro-5-methylphenyl)methyl]-1-[[1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]methyl]urea
CID 168958262
3-[(4-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(3-hydroxypropanoyl)piperidin-3-yl]urea
CID 165119648
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-methylpiperidine-1-carboxamide
CID 165119686
methyl 3-[(4-chloro-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-5-(hydroxymethyl)piperidine-1-carboxylate
CID 171091996
(10R,11S)-N-[(4-chloro-2-fluorophenyl)methyl]-4-hydroxy-11-methyl-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 130333856
N-[(4-chloro-2-fluorophenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(6-oxo-1H-pyrimidin-4-yl)piperidin-3-yl]acetamide
CID 177071419
1-[(3R)-1-acetylpiperidin-3-yl]-3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropylurea
CID 176708322
3-[(4-chloro-2-fluoro-5-methylphenyl)methylcarbamoyl-cyclopropylamino]-N-cyclopropylpiperidine-1-carboxamide
CID 177106134
(3R)-3-[(4-chloro-5-ethyl-2-fluorophenyl)methylcarbamoyl-cyclopropylamino]-N-methoxypiperidine-1-carboxamide
CID 165119771
3-[(5-chloro-1,2-benzoxazol-3-yl)methyl]-1-cyclopropyl-1-(1-propanoylpiperidin-3-yl)urea
CID 176708213

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea?
The IUPAC name of 3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea (CID 170011355) is 3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea.
What is the SMILES notation for 3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea?
The canonical SMILES for 3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea is O=C(NCc1ccc(Cl)cc1F)N(C1CC1)[C@@H]1CCCN(c2nc(O)cc(=O)[nH]2)C1.
What is the InChIKey of 3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea?
The InChIKey is BXXNTOGCCHKXRB-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23ClFN5O3/c21-13-4-3-12(16(22)8-13)10-23-20(30)27(14-5-6-14)15-2-1-7-26(11-15)19-24-17(28)9-18(29)25-19/h3-4,8-9,14-15H,1-2,5-7,10-11H2,(H,23,30)(H2,24,25,28,29)/t15-/m1/s1.
What are the key properties of 3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea?
3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea has a molecular weight of 435.89 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(4-hydroxy-6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]urea is sourced from PubChem (CID 170011355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).