1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea

C22H29F3N6O3 — CID 66581410

IUPAC1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESNCCCCCN1CCC(c2cnc(NC(=O)Nc3ccccc3OC(F)(F)F)[nH]c2=O)CC1
InChIInChI=1S/C22H29F3N6O3/c23-22(24,25)34-18-7-3-2-6-17(18)28-21(33)30-20-27-14-16(19(32)29-20)15-8-12-31(13-9-15)11-5-1-4-10-26/h2-3,6-7,14-15H,1,4-5,8-13,26H2,(H3,27,28,29,30,32,33)
InChIKeyCBIIJTCSYKYKOQ-UHFFFAOYSA-N
MW482.51 g/mol
LogP3.62
Rot. Bonds9

About 1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea

1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 66581410) has the molecular formula C22H29F3N6O3 and a molecular weight of 482.51 g/mol. Its IUPAC name is 1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID66581410
Molecular FormulaC22H29F3N6O3
Molecular Weight482.51 g/mol
Exact Mass482.23
IUPAC Name1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESNCCCCCN1CCC(c2cnc(NC(=O)Nc3ccccc3OC(F)(F)F)[nH]c2=O)CC1
InChIInChI=1S/C22H29F3N6O3/c23-22(24,25)34-18-7-3-2-6-17(18)28-21(33)30-20-27-14-16(19(32)29-20)15-8-12-31(13-9-15)11-5-1-4-10-26/h2-3,6-7,14-15H,1,4-5,8-13,26H2,(H3,27,28,29,30,32,33)
InChIKeyCBIIJTCSYKYKOQ-UHFFFAOYSA-N
XLogP3.62
TPSA125.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.51
LogP ≤ 53.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 66581410) is 1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea is NCCCCCN1CCC(c2cnc(NC(=O)Nc3ccccc3OC(F)(F)F)[nH]c2=O)CC1.
What is the InChIKey of 1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is CBIIJTCSYKYKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N6O3/c23-22(24,25)34-18-7-3-2-6-17(18)28-21(33)30-20-27-14-16(19(32)29-20)15-8-12-31(13-9-15)11-5-1-4-10-26/h2-3,6-7,14-15H,1,4-5,8-13,26H2,(H3,27,28,29,30,32,33).
What are the key properties of 1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 482.51 g/mol, XLogP of 3.62, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(5-aminopentyl)piperidin-4-yl]-6-oxo-1H-pyrimidin-2-yl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 66581410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).