1-[6-[2-amino-5-(1-methylazet-1-ium-3-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile

C21H21FN7+ — CID 123421805

IUPAC1-[6-[2-amino-5-(1-methylazet-1-ium-3-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile
SMILES[H]/N=C(\c1cc(N2CCC(F)(C#N)CC2)ncn1)c1cc(C2=C[N+](C)=C2)ccc1N
InChIInChI=1S/C21H21FN7/c1-28-10-15(11-28)14-2-3-17(24)16(8-14)20(25)18-9-19(27-13-26-18)29-6-4-21(22,12-23)5-7-29/h2-3,8-11,13,25H,4-7,24H2,1H3/q+1/b25-20-
InChIKeyKPBWTWRYTDTUNU-QQTULTPQSA-N
MW390.45 g/mol
LogP2.37
Rot. Bonds4

About 1-[6-[2-amino-5-(1-methylazet-1-ium-3-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile

1-[6-[2-amino-5-(1-methylazet-1-ium-3-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile (PubChem CID 123421805) has the molecular formula C21H21FN7+ and a molecular weight of 390.45 g/mol. Its IUPAC name is 1-[6-[2-amino-5-(1-methylazet-1-ium-3-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[6-[2-amino-5-(1-methylazet-1-ium-3-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile
PubChem CID123421805
Molecular FormulaC21H21FN7+
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name1-[6-[2-amino-5-(1-methylazet-1-ium-3-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile
SMILES[H]/N=C(\c1cc(N2CCC(F)(C#N)CC2)ncn1)c1cc(C2=C[N+](C)=C2)ccc1N
InChIInChI=1S/C21H21FN7/c1-28-10-15(11-28)14-2-3-17(24)16(8-14)20(25)18-9-19(27-13-26-18)29-6-4-21(22,12-23)5-7-29/h2-3,8-11,13,25H,4-7,24H2,1H3/q+1/b25-20-
InChIKeyKPBWTWRYTDTUNU-QQTULTPQSA-N
XLogP2.37
TPSA105.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 56927063
4-(4-Methylpiperidin-1-Yl)-6-[4-(Trifluoromethyl)phenyl]pyrimidin-2-Amine
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4-[[5-Bromo-2-(4-cyanoanilino)pyrimidin-4-yl]amino]-3,5-dimethyl-benzonitrile
CID 486381
2-[(4-Cyanophenyl)amino]-4-[(2,4,6-trimethylphenyl)amino]pyrimidine-5-carbonitrile
CID 486388
4-({2-[(4-Cyanophenyl)amino]-5-methylpyrimidin-4-yl}amino)-3,5-dimethylbenzenecarbonitrile
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4-[[4-(2,6-Dimethylanilino)pyrimidin-2-yl]amino]benzonitrile
CID 488766

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-amino-5-(1-methylazet-1-ium-3-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile?
The IUPAC name of 1-[6-[2-amino-5-(1-methylazet-1-ium-3-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile (CID 123421805) is 1-[6-[2-amino-5-(1-methylazet-1-ium-3-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile.
What is the SMILES notation for 1-[6-[2-amino-5-(1-methylazet-1-ium-3-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile?
The canonical SMILES for 1-[6-[2-amino-5-(1-methylazet-1-ium-3-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile is [H]/N=C(\c1cc(N2CCC(F)(C#N)CC2)ncn1)c1cc(C2=C[N+](C)=C2)ccc1N.
What is the InChIKey of 1-[6-[2-amino-5-(1-methylazet-1-ium-3-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile?
The InChIKey is KPBWTWRYTDTUNU-QQTULTPQSA-N. The full InChI is InChI=1S/C21H21FN7/c1-28-10-15(11-28)14-2-3-17(24)16(8-14)20(25)18-9-19(27-13-26-18)29-6-4-21(22,12-23)5-7-29/h2-3,8-11,13,25H,4-7,24H2,1H3/q+1/b25-20-.
What are the key properties of 1-[6-[2-amino-5-(1-methylazet-1-ium-3-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile?
1-[6-[2-amino-5-(1-methylazet-1-ium-3-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile has a molecular weight of 390.45 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-amino-5-(1-methylazet-1-ium-3-yl)benzenecarboximidoyl]pyrimidin-4-yl]-4-fluoropiperidine-4-carbonitrile is sourced from PubChem (CID 123421805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).