N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

C19H29F3IN5 — CID 110925323

IUPACN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESFC(F)(F)c1cccc(N2CCN(CCCCNC3=NCCCN3)CC2)c1.I
InChIInChI=1S/C19H28F3N5.HI/c20-19(21,22)16-5-3-6-17(15-16)27-13-11-26(12-14-27)10-2-1-7-23-18-24-8-4-9-25-18;/h3,5-6,15H,1-2,4,7-14H2,(H2,23,24,25);1H
InChIKeySCRGRCAJKHBZES-UHFFFAOYSA-N
MW511.37 g/mol
LogP3.16
Rot. Bonds6

About N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide

N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (PubChem CID 110925323) has the molecular formula C19H29F3IN5 and a molecular weight of 511.37 g/mol. Its IUPAC name is N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.

Molecular Properties

Compound NameN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
PubChem CID110925323
Molecular FormulaC19H29F3IN5
Molecular Weight511.37 g/mol
Exact Mass511.14
IUPAC NameN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
SMILESFC(F)(F)c1cccc(N2CCN(CCCCNC3=NCCCN3)CC2)c1.I
InChIInChI=1S/C19H28F3N5.HI/c20-19(21,22)16-5-3-6-17(15-16)27-13-11-26(12-14-27)10-2-1-7-23-18-24-8-4-9-25-18;/h3,5-6,15H,1-2,4,7-14H2,(H2,23,24,25);1H
InChIKeySCRGRCAJKHBZES-UHFFFAOYSA-N
XLogP3.16
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The IUPAC name of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide (CID 110925323) is N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide.
What is the SMILES notation for N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The canonical SMILES for N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is FC(F)(F)c1cccc(N2CCN(CCCCNC3=NCCCN3)CC2)c1.I.
What is the InChIKey of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
The InChIKey is SCRGRCAJKHBZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5.HI/c20-19(21,22)16-5-3-6-17(15-16)27-13-11-26(12-14-27)10-2-1-7-23-18-24-8-4-9-25-18;/h3,5-6,15H,1-2,4,7-14H2,(H2,23,24,25);1H.
What are the key properties of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide?
N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide has a molecular weight of 511.37 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide is sourced from PubChem (CID 110925323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).