amino-cyclopropyl-[(2-fluoro-5-methylphenyl)methylcarbamoyl]-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]azanium

C21H28FN6O2+ — CID 168958256

IUPACamino-cyclopropyl-[(2-fluoro-5-methylphenyl)methylcarbamoyl]-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]azanium
SMILESCc1ccc(F)c(CNC(=O)[N+](N)(C2CC2)[C@@H]2CCCN(c3nccc(=O)[nH]3)C2)c1
InChIInChI=1S/C21H27FN6O2/c1-14-4-7-18(22)15(11-14)12-25-21(30)28(23,16-5-6-16)17-3-2-10-27(13-17)20-24-9-8-19(29)26-20/h4,7-9,11,16-17H,2-3,5-6,10,12-13,23H2,1H3,(H-,24,25,26,29,30)/p+1/t17-,28?/m1/s1
InChIKeyRWNKTDSYMLOJSM-WPUOIDIFSA-O
MW415.49 g/mol
LogP1.95
Rot. Bonds5

About amino-cyclopropyl-[(2-fluoro-5-methylphenyl)methylcarbamoyl]-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]azanium

amino-cyclopropyl-[(2-fluoro-5-methylphenyl)methylcarbamoyl]-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]azanium (PubChem CID 168958256) has the molecular formula C21H28FN6O2+ and a molecular weight of 415.49 g/mol. Its IUPAC name is amino-cyclopropyl-[(2-fluoro-5-methylphenyl)methylcarbamoyl]-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]azanium.

Molecular Properties

Compound Nameamino-cyclopropyl-[(2-fluoro-5-methylphenyl)methylcarbamoyl]-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]azanium
PubChem CID168958256
Molecular FormulaC21H28FN6O2+
Molecular Weight415.49 g/mol
Exact Mass415.23
IUPAC Nameamino-cyclopropyl-[(2-fluoro-5-methylphenyl)methylcarbamoyl]-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]azanium
SMILESCc1ccc(F)c(CNC(=O)[N+](N)(C2CC2)[C@@H]2CCCN(c3nccc(=O)[nH]3)C2)c1
InChIInChI=1S/C21H27FN6O2/c1-14-4-7-18(22)15(11-14)12-25-21(30)28(23,16-5-6-16)17-3-2-10-27(13-17)20-24-9-8-19(29)26-20/h4,7-9,11,16-17H,2-3,5-6,10,12-13,23H2,1H3,(H-,24,25,26,29,30)/p+1/t17-,28?/m1/s1
InChIKeyRWNKTDSYMLOJSM-WPUOIDIFSA-O
XLogP1.95
TPSA104.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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-chloro-2-fluorophenyl)methyl]-1-cyclopropyl-1-[(3R)-1-(6-oxo-1H-1,3,5-triazin-2-yl)piperidin-3-yl]urea
CID 168958303
3-[(2-fluoro-5-methylphenyl)methyl]-1-methyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
CID 174344336
2-piperidin-1-yl-1H-pyrimidin-6-one
CID 1404202
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
(2R)-N-[(2-fluoro-5-methylphenyl)methyl]-1-[(3S)-piperidine-3-carbonyl]pyrrolidine-2-carboxamide
CID 138479633
1-cyclopropyl-3-[(2,4-difluorophenyl)methyl]-1-[1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]urea
CID 168958225
3-[(2-fluoro-5-methylphenyl)methyl]-1-hydroxy-1-methylurea
CID 59946035
1-[1-(2-fluoro-5-methylphenyl)piperidin-3-yl]-3-(2-hydroxyethyl)urea
CID 111424850
(3R)-N-[(4-fluorophenyl)methyl]-1-[2-(4-methylphenyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 95055755
N-[(4-cyano-2-fluoro-5-methylphenyl)methyl]-2-cyclopropyl-2-[(3S)-1-(2-oxo-1H-pyrimidin-6-yl)piperidin-3-yl]acetamide
CID 177071422
N-[(2-fluoro-5-methylphenyl)methyl]-3-pyrrolidin-1-ylaniline
CID 103818774

Frequently Asked Questions

What is the IUPAC name of amino-cyclopropyl-[(2-fluoro-5-methylphenyl)methylcarbamoyl]-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]azanium?
The IUPAC name of amino-cyclopropyl-[(2-fluoro-5-methylphenyl)methylcarbamoyl]-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]azanium (CID 168958256) is amino-cyclopropyl-[(2-fluoro-5-methylphenyl)methylcarbamoyl]-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]azanium.
What is the SMILES notation for amino-cyclopropyl-[(2-fluoro-5-methylphenyl)methylcarbamoyl]-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]azanium?
The canonical SMILES for amino-cyclopropyl-[(2-fluoro-5-methylphenyl)methylcarbamoyl]-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]azanium is Cc1ccc(F)c(CNC(=O)[N+](N)(C2CC2)[C@@H]2CCCN(c3nccc(=O)[nH]3)C2)c1.
What is the InChIKey of amino-cyclopropyl-[(2-fluoro-5-methylphenyl)methylcarbamoyl]-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]azanium?
The InChIKey is RWNKTDSYMLOJSM-WPUOIDIFSA-O. The full InChI is InChI=1S/C21H27FN6O2/c1-14-4-7-18(22)15(11-14)12-25-21(30)28(23,16-5-6-16)17-3-2-10-27(13-17)20-24-9-8-19(29)26-20/h4,7-9,11,16-17H,2-3,5-6,10,12-13,23H2,1H3,(H-,24,25,26,29,30)/p+1/t17-,28?/m1/s1.
What are the key properties of amino-cyclopropyl-[(2-fluoro-5-methylphenyl)methylcarbamoyl]-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]azanium?
amino-cyclopropyl-[(2-fluoro-5-methylphenyl)methylcarbamoyl]-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]azanium has a molecular weight of 415.49 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for amino-cyclopropyl-[(2-fluoro-5-methylphenyl)methylcarbamoyl]-[(3R)-1-(6-oxo-1H-pyrimidin-2-yl)piperidin-3-yl]azanium is sourced from PubChem (CID 168958256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).