1-[5-(1-azidoethyl)-4-(benzylamino)pyrimidin-2-yl]-2-methylindole-4-carbonitrile

C23H20N8 — CID 118141402

IUPAC1-[5-(1-azidoethyl)-4-(benzylamino)pyrimidin-2-yl]-2-methylindole-4-carbonitrile
SMILESCc1cc2c(C#N)cccc2n1-c1ncc(C(C)N=[N+]=[N-])c(NCc2ccccc2)n1
InChIInChI=1S/C23H20N8/c1-15-11-19-18(12-24)9-6-10-21(19)31(15)23-27-14-20(16(2)29-30-25)22(28-23)26-13-17-7-4-3-5-8-17/h3-11,14,16H,13H2,1-2H3,(H,26,27,28)
InChIKeyYRLLQMGUCKVCAZ-UHFFFAOYSA-N
MW408.47 g/mol
LogP5.58
Rot. Bonds6

About 1-[5-(1-azidoethyl)-4-(benzylamino)pyrimidin-2-yl]-2-methylindole-4-carbonitrile

1-[5-(1-azidoethyl)-4-(benzylamino)pyrimidin-2-yl]-2-methylindole-4-carbonitrile (PubChem CID 118141402) has the molecular formula C23H20N8 and a molecular weight of 408.47 g/mol. Its IUPAC name is 1-[5-(1-azidoethyl)-4-(benzylamino)pyrimidin-2-yl]-2-methylindole-4-carbonitrile.

Molecular Properties

Compound Name1-[5-(1-azidoethyl)-4-(benzylamino)pyrimidin-2-yl]-2-methylindole-4-carbonitrile
PubChem CID118141402
Molecular FormulaC23H20N8
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name1-[5-(1-azidoethyl)-4-(benzylamino)pyrimidin-2-yl]-2-methylindole-4-carbonitrile
SMILESCc1cc2c(C#N)cccc2n1-c1ncc(C(C)N=[N+]=[N-])c(NCc2ccccc2)n1
InChIInChI=1S/C23H20N8/c1-15-11-19-18(12-24)9-6-10-21(19)31(15)23-27-14-20(16(2)29-30-25)22(28-23)26-13-17-7-4-3-5-8-17/h3-11,14,16H,13H2,1-2H3,(H,26,27,28)
InChIKeyYRLLQMGUCKVCAZ-UHFFFAOYSA-N
XLogP5.58
TPSA115.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-azidoethyl)-4-(benzylamino)pyrimidin-2-yl]-2-methylindole-4-carbonitrile?
The IUPAC name of 1-[5-(1-azidoethyl)-4-(benzylamino)pyrimidin-2-yl]-2-methylindole-4-carbonitrile (CID 118141402) is 1-[5-(1-azidoethyl)-4-(benzylamino)pyrimidin-2-yl]-2-methylindole-4-carbonitrile.
What is the SMILES notation for 1-[5-(1-azidoethyl)-4-(benzylamino)pyrimidin-2-yl]-2-methylindole-4-carbonitrile?
The canonical SMILES for 1-[5-(1-azidoethyl)-4-(benzylamino)pyrimidin-2-yl]-2-methylindole-4-carbonitrile is Cc1cc2c(C#N)cccc2n1-c1ncc(C(C)N=[N+]=[N-])c(NCc2ccccc2)n1.
What is the InChIKey of 1-[5-(1-azidoethyl)-4-(benzylamino)pyrimidin-2-yl]-2-methylindole-4-carbonitrile?
The InChIKey is YRLLQMGUCKVCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8/c1-15-11-19-18(12-24)9-6-10-21(19)31(15)23-27-14-20(16(2)29-30-25)22(28-23)26-13-17-7-4-3-5-8-17/h3-11,14,16H,13H2,1-2H3,(H,26,27,28).
What are the key properties of 1-[5-(1-azidoethyl)-4-(benzylamino)pyrimidin-2-yl]-2-methylindole-4-carbonitrile?
1-[5-(1-azidoethyl)-4-(benzylamino)pyrimidin-2-yl]-2-methylindole-4-carbonitrile has a molecular weight of 408.47 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-azidoethyl)-4-(benzylamino)pyrimidin-2-yl]-2-methylindole-4-carbonitrile is sourced from PubChem (CID 118141402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).