N,N-diethyl-N'-(5-fluoropyrimidin-2-yl)-1-phenylethane-1,2-diamine

C16H21FN4 — CID 115749857

IUPACN,N-diethyl-N'-(5-fluoropyrimidin-2-yl)-1-phenylethane-1,2-diamine
SMILESCCN(CC)C(CNc1ncc(F)cn1)c1ccccc1
InChIInChI=1S/C16H21FN4/c1-3-21(4-2)15(13-8-6-5-7-9-13)12-20-16-18-10-14(17)11-19-16/h5-11,15H,3-4,12H2,1-2H3,(H,18,19,20)
InChIKeyCTYDGPHUBOZTMG-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.11
Rot. Bonds7

About N,N-diethyl-N'-(5-fluoropyrimidin-2-yl)-1-phenylethane-1,2-diamine

N,N-diethyl-N'-(5-fluoropyrimidin-2-yl)-1-phenylethane-1,2-diamine (PubChem CID 115749857) has the molecular formula C16H21FN4 and a molecular weight of 288.37 g/mol. Its IUPAC name is N,N-diethyl-N'-(5-fluoropyrimidin-2-yl)-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN,N-diethyl-N'-(5-fluoropyrimidin-2-yl)-1-phenylethane-1,2-diamine
PubChem CID115749857
Molecular FormulaC16H21FN4
Molecular Weight288.37 g/mol
Exact Mass288.18
IUPAC NameN,N-diethyl-N'-(5-fluoropyrimidin-2-yl)-1-phenylethane-1,2-diamine
SMILESCCN(CC)C(CNc1ncc(F)cn1)c1ccccc1
InChIInChI=1S/C16H21FN4/c1-3-21(4-2)15(13-8-6-5-7-9-13)12-20-16-18-10-14(17)11-19-16/h5-11,15H,3-4,12H2,1-2H3,(H,18,19,20)
InChIKeyCTYDGPHUBOZTMG-UHFFFAOYSA-N
XLogP3.11
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-N'-(5-fluoropyrimidin-2-yl)-1-phenylethane-1,2-diamine?
The IUPAC name of N,N-diethyl-N'-(5-fluoropyrimidin-2-yl)-1-phenylethane-1,2-diamine (CID 115749857) is N,N-diethyl-N'-(5-fluoropyrimidin-2-yl)-1-phenylethane-1,2-diamine.
What is the SMILES notation for N,N-diethyl-N'-(5-fluoropyrimidin-2-yl)-1-phenylethane-1,2-diamine?
The canonical SMILES for N,N-diethyl-N'-(5-fluoropyrimidin-2-yl)-1-phenylethane-1,2-diamine is CCN(CC)C(CNc1ncc(F)cn1)c1ccccc1.
What is the InChIKey of N,N-diethyl-N'-(5-fluoropyrimidin-2-yl)-1-phenylethane-1,2-diamine?
The InChIKey is CTYDGPHUBOZTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4/c1-3-21(4-2)15(13-8-6-5-7-9-13)12-20-16-18-10-14(17)11-19-16/h5-11,15H,3-4,12H2,1-2H3,(H,18,19,20).
What are the key properties of N,N-diethyl-N'-(5-fluoropyrimidin-2-yl)-1-phenylethane-1,2-diamine?
N,N-diethyl-N'-(5-fluoropyrimidin-2-yl)-1-phenylethane-1,2-diamine has a molecular weight of 288.37 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-N'-(5-fluoropyrimidin-2-yl)-1-phenylethane-1,2-diamine is sourced from PubChem (CID 115749857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).