4-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile

C18H21FN6 — CID 171334594

IUPAC4-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile
SMILESCCNc1nc(C)cc(N2CCN(c3ccc(C#N)c(F)c3)CC2)n1
InChIInChI=1S/C18H21FN6/c1-3-21-18-22-13(2)10-17(23-18)25-8-6-24(7-9-25)15-5-4-14(12-20)16(19)11-15/h4-5,10-11H,3,6-9H2,1-2H3,(H,21,22,23)
InChIKeyIDKZRKDHUYFBSW-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.55
Rot. Bonds4

About 4-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile

4-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile (PubChem CID 171334594) has the molecular formula C18H21FN6 and a molecular weight of 340.41 g/mol. Its IUPAC name is 4-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile
PubChem CID171334594
Molecular FormulaC18H21FN6
Molecular Weight340.41 g/mol
Exact Mass340.18
IUPAC Name4-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile
SMILESCCNc1nc(C)cc(N2CCN(c3ccc(C#N)c(F)c3)CC2)n1
InChIInChI=1S/C18H21FN6/c1-3-21-18-22-13(2)10-17(23-18)25-8-6-24(7-9-25)15-5-4-14(12-20)16(19)11-15/h4-5,10-11H,3,6-9H2,1-2H3,(H,21,22,23)
InChIKeyIDKZRKDHUYFBSW-UHFFFAOYSA-N
XLogP2.55
TPSA68.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]benzonitrile
CID 171327132
2-fluoro-4-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile
CID 171690574
3-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]pyridine-2-carbonitrile
CID 155981378
1-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperidin-4-ol
CID 80764678
2-fluoro-4-[4-[6-(3-methylpyrazol-1-yl)pyridazin-3-yl]piperazin-1-yl]benzonitrile
CID 171334843
(2,4-difluorophenyl)-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 70702485
1-[2-(ethylamino)-6-methylpyrimidin-4-yl]pyrrolidine-3,4-diol
CID 106674413
N-ethyl-4-methyl-6-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
CID 146079790
2-[[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112922226
[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122351016
2-fluoro-4-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]benzonitrile
CID 115367570
N-ethyl-4-methyl-6-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]pyrimidin-2-amine
CID 122351275

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile (CID 171334594) is 4-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile is CCNc1nc(C)cc(N2CCN(c3ccc(C#N)c(F)c3)CC2)n1.
What is the InChIKey of 4-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile?
The InChIKey is IDKZRKDHUYFBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6/c1-3-21-18-22-13(2)10-17(23-18)25-8-6-24(7-9-25)15-5-4-14(12-20)16(19)11-15/h4-5,10-11H,3,6-9H2,1-2H3,(H,21,22,23).
What are the key properties of 4-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile?
4-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile has a molecular weight of 340.41 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 171334594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).