N-[2-(2,4-dimethyl-1,4-dihydropyrimidin-6-yl)ethyl]-3-(3-fluorophenyl)propan-1-amine

C17H24FN3 — CID 118656314

IUPACN-[2-(2,4-dimethyl-1,4-dihydropyrimidin-6-yl)ethyl]-3-(3-fluorophenyl)propan-1-amine
SMILESCC1=NC(C)C=C(CCNCCCc2cccc(F)c2)N1
InChIInChI=1S/C17H24FN3/c1-13-11-17(21-14(2)20-13)8-10-19-9-4-6-15-5-3-7-16(18)12-15/h3,5,7,11-13,19H,4,6,8-10H2,1-2H3,(H,20,21)
InChIKeyTYDXPBZNTKYQDG-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.03
Rot. Bonds7

About N-[2-(2,4-dimethyl-1,4-dihydropyrimidin-6-yl)ethyl]-3-(3-fluorophenyl)propan-1-amine

N-[2-(2,4-dimethyl-1,4-dihydropyrimidin-6-yl)ethyl]-3-(3-fluorophenyl)propan-1-amine (PubChem CID 118656314) has the molecular formula C17H24FN3 and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[2-(2,4-dimethyl-1,4-dihydropyrimidin-6-yl)ethyl]-3-(3-fluorophenyl)propan-1-amine.

Molecular Properties

Compound NameN-[2-(2,4-dimethyl-1,4-dihydropyrimidin-6-yl)ethyl]-3-(3-fluorophenyl)propan-1-amine
PubChem CID118656314
Molecular FormulaC17H24FN3
Molecular Weight289.40 g/mol
Exact Mass289.20
IUPAC NameN-[2-(2,4-dimethyl-1,4-dihydropyrimidin-6-yl)ethyl]-3-(3-fluorophenyl)propan-1-amine
SMILESCC1=NC(C)C=C(CCNCCCc2cccc(F)c2)N1
InChIInChI=1S/C17H24FN3/c1-13-11-17(21-14(2)20-13)8-10-19-9-4-6-15-5-3-7-16(18)12-15/h3,5,7,11-13,19H,4,6,8-10H2,1-2H3,(H,20,21)
InChIKeyTYDXPBZNTKYQDG-UHFFFAOYSA-N
XLogP3.03
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethyl-1,4-dihydropyrimidin-6-yl)ethyl]-3-(3-fluorophenyl)propan-1-amine?
The IUPAC name of N-[2-(2,4-dimethyl-1,4-dihydropyrimidin-6-yl)ethyl]-3-(3-fluorophenyl)propan-1-amine (CID 118656314) is N-[2-(2,4-dimethyl-1,4-dihydropyrimidin-6-yl)ethyl]-3-(3-fluorophenyl)propan-1-amine.
What is the SMILES notation for N-[2-(2,4-dimethyl-1,4-dihydropyrimidin-6-yl)ethyl]-3-(3-fluorophenyl)propan-1-amine?
The canonical SMILES for N-[2-(2,4-dimethyl-1,4-dihydropyrimidin-6-yl)ethyl]-3-(3-fluorophenyl)propan-1-amine is CC1=NC(C)C=C(CCNCCCc2cccc(F)c2)N1.
What is the InChIKey of N-[2-(2,4-dimethyl-1,4-dihydropyrimidin-6-yl)ethyl]-3-(3-fluorophenyl)propan-1-amine?
The InChIKey is TYDXPBZNTKYQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3/c1-13-11-17(21-14(2)20-13)8-10-19-9-4-6-15-5-3-7-16(18)12-15/h3,5,7,11-13,19H,4,6,8-10H2,1-2H3,(H,20,21).
What are the key properties of N-[2-(2,4-dimethyl-1,4-dihydropyrimidin-6-yl)ethyl]-3-(3-fluorophenyl)propan-1-amine?
N-[2-(2,4-dimethyl-1,4-dihydropyrimidin-6-yl)ethyl]-3-(3-fluorophenyl)propan-1-amine has a molecular weight of 289.40 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethyl-1,4-dihydropyrimidin-6-yl)ethyl]-3-(3-fluorophenyl)propan-1-amine is sourced from PubChem (CID 118656314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).