1-[5-[1-(6-amino-6-iminohexyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea

C23H32FN7O2 — CID 162115279

IUPAC1-[5-[1-(6-amino-6-iminohexyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea
SMILES[H]/N=C(\N)CCCCCN1CCC(c2cnc(NC(=O)Nc3cccc(C)c3F)[nH]c2=O)CC1
InChIInChI=1S/C23H32FN7O2/c1-15-6-5-7-18(20(15)24)28-23(33)30-22-27-14-17(21(32)29-22)16-9-12-31(13-10-16)11-4-2-3-8-19(25)26/h5-7,14,16H,2-4,8-13H2,1H3,(H3,25,26)(H3,27,28,29,30,32,33)
InChIKeyZHDJLRIDRWJESA-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.54
Rot. Bonds9

About 1-[5-[1-(6-amino-6-iminohexyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea

1-[5-[1-(6-amino-6-iminohexyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea (PubChem CID 162115279) has the molecular formula C23H32FN7O2 and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-[5-[1-(6-amino-6-iminohexyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-[1-(6-amino-6-iminohexyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea
PubChem CID162115279
Molecular FormulaC23H32FN7O2
Molecular Weight457.55 g/mol
Exact Mass457.26
IUPAC Name1-[5-[1-(6-amino-6-iminohexyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea
SMILES[H]/N=C(\N)CCCCCN1CCC(c2cnc(NC(=O)Nc3cccc(C)c3F)[nH]c2=O)CC1
InChIInChI=1S/C23H32FN7O2/c1-15-6-5-7-18(20(15)24)28-23(33)30-22-27-14-17(21(32)29-22)16-9-12-31(13-10-16)11-4-2-3-8-19(25)26/h5-7,14,16H,2-4,8-13H2,1H3,(H3,25,26)(H3,27,28,29,30,32,33)
InChIKeyZHDJLRIDRWJESA-UHFFFAOYSA-N
XLogP3.54
TPSA139.99 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(6-amino-6-iminohexyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea?
The IUPAC name of 1-[5-[1-(6-amino-6-iminohexyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea (CID 162115279) is 1-[5-[1-(6-amino-6-iminohexyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea.
What is the SMILES notation for 1-[5-[1-(6-amino-6-iminohexyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea?
The canonical SMILES for 1-[5-[1-(6-amino-6-iminohexyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea is [H]/N=C(\N)CCCCCN1CCC(c2cnc(NC(=O)Nc3cccc(C)c3F)[nH]c2=O)CC1.
What is the InChIKey of 1-[5-[1-(6-amino-6-iminohexyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea?
The InChIKey is ZHDJLRIDRWJESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN7O2/c1-15-6-5-7-18(20(15)24)28-23(33)30-22-27-14-17(21(32)29-22)16-9-12-31(13-10-16)11-4-2-3-8-19(25)26/h5-7,14,16H,2-4,8-13H2,1H3,(H3,25,26)(H3,27,28,29,30,32,33).
What are the key properties of 1-[5-[1-(6-amino-6-iminohexyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea?
1-[5-[1-(6-amino-6-iminohexyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea has a molecular weight of 457.55 g/mol, XLogP of 3.54, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(6-amino-6-iminohexyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-(2-fluoro-3-methylphenyl)urea is sourced from PubChem (CID 162115279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).