N-[3-(3-fluorophenyl)prop-2-ynyl]-1,4,5,6-tetrahydropyrimidin-2-amine

C13H14FN3 — CID 120770572

IUPACN-[3-(3-fluorophenyl)prop-2-ynyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESFc1cccc(C#CCNC2=NCCCN2)c1
InChIInChI=1S/C13H14FN3/c14-12-6-1-4-11(10-12)5-2-7-15-13-16-8-3-9-17-13/h1,4,6,10H,3,7-9H2,(H2,15,16,17)
InChIKeyCXLVVTKDACVPFN-UHFFFAOYSA-N
MW231.27 g/mol
LogP1.12
Rot. Bonds1

About N-[3-(3-fluorophenyl)prop-2-ynyl]-1,4,5,6-tetrahydropyrimidin-2-amine

N-[3-(3-fluorophenyl)prop-2-ynyl]-1,4,5,6-tetrahydropyrimidin-2-amine (PubChem CID 120770572) has the molecular formula C13H14FN3 and a molecular weight of 231.27 g/mol. Its IUPAC name is N-[3-(3-fluorophenyl)prop-2-ynyl]-1,4,5,6-tetrahydropyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(3-fluorophenyl)prop-2-ynyl]-1,4,5,6-tetrahydropyrimidin-2-amine
PubChem CID120770572
Molecular FormulaC13H14FN3
Molecular Weight231.27 g/mol
Exact Mass231.12
IUPAC NameN-[3-(3-fluorophenyl)prop-2-ynyl]-1,4,5,6-tetrahydropyrimidin-2-amine
SMILESFc1cccc(C#CCNC2=NCCCN2)c1
InChIInChI=1S/C13H14FN3/c14-12-6-1-4-11(10-12)5-2-7-15-13-16-8-3-9-17-13/h1,4,6,10H,3,7-9H2,(H2,15,16,17)
InChIKeyCXLVVTKDACVPFN-UHFFFAOYSA-N
XLogP1.12
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-fluorophenyl)prop-2-ynyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The IUPAC name of N-[3-(3-fluorophenyl)prop-2-ynyl]-1,4,5,6-tetrahydropyrimidin-2-amine (CID 120770572) is N-[3-(3-fluorophenyl)prop-2-ynyl]-1,4,5,6-tetrahydropyrimidin-2-amine.
What is the SMILES notation for N-[3-(3-fluorophenyl)prop-2-ynyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The canonical SMILES for N-[3-(3-fluorophenyl)prop-2-ynyl]-1,4,5,6-tetrahydropyrimidin-2-amine is Fc1cccc(C#CCNC2=NCCCN2)c1.
What is the InChIKey of N-[3-(3-fluorophenyl)prop-2-ynyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
The InChIKey is CXLVVTKDACVPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3/c14-12-6-1-4-11(10-12)5-2-7-15-13-16-8-3-9-17-13/h1,4,6,10H,3,7-9H2,(H2,15,16,17).
What are the key properties of N-[3-(3-fluorophenyl)prop-2-ynyl]-1,4,5,6-tetrahydropyrimidin-2-amine?
N-[3-(3-fluorophenyl)prop-2-ynyl]-1,4,5,6-tetrahydropyrimidin-2-amine has a molecular weight of 231.27 g/mol, XLogP of 1.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-fluorophenyl)prop-2-ynyl]-1,4,5,6-tetrahydropyrimidin-2-amine is sourced from PubChem (CID 120770572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).