4-[[butyl(methyl)amino]methyl]-N'-(2-cyano-5-methylpyrimidin-4-yl)-N'-cyclopentylbenzohydrazide

C24H32N6O — CID 71024229

IUPAC4-[[butyl(methyl)amino]methyl]-N'-(2-cyano-5-methylpyrimidin-4-yl)-N'-cyclopentylbenzohydrazide
SMILESCCCCN(C)Cc1ccc(C(=O)NN(c2nc(C#N)ncc2C)C2CCCC2)cc1
InChIInChI=1S/C24H32N6O/c1-4-5-14-29(3)17-19-10-12-20(13-11-19)24(31)28-30(21-8-6-7-9-21)23-18(2)16-26-22(15-25)27-23/h10-13,16,21H,4-9,14,17H2,1-3H3,(H,28,31)
InChIKeyVQZXBYZCQXMEIA-UHFFFAOYSA-N
MW420.56 g/mol
LogP3.98
Rot. Bonds9

About 4-[[butyl(methyl)amino]methyl]-N'-(2-cyano-5-methylpyrimidin-4-yl)-N'-cyclopentylbenzohydrazide

4-[[butyl(methyl)amino]methyl]-N'-(2-cyano-5-methylpyrimidin-4-yl)-N'-cyclopentylbenzohydrazide (PubChem CID 71024229) has the molecular formula C24H32N6O and a molecular weight of 420.56 g/mol. Its IUPAC name is 4-[[butyl(methyl)amino]methyl]-N'-(2-cyano-5-methylpyrimidin-4-yl)-N'-cyclopentylbenzohydrazide.

Molecular Properties

Compound Name4-[[butyl(methyl)amino]methyl]-N'-(2-cyano-5-methylpyrimidin-4-yl)-N'-cyclopentylbenzohydrazide
PubChem CID71024229
Molecular FormulaC24H32N6O
Molecular Weight420.56 g/mol
Exact Mass420.26
IUPAC Name4-[[butyl(methyl)amino]methyl]-N'-(2-cyano-5-methylpyrimidin-4-yl)-N'-cyclopentylbenzohydrazide
SMILESCCCCN(C)Cc1ccc(C(=O)NN(c2nc(C#N)ncc2C)C2CCCC2)cc1
InChIInChI=1S/C24H32N6O/c1-4-5-14-29(3)17-19-10-12-20(13-11-19)24(31)28-30(21-8-6-7-9-21)23-18(2)16-26-22(15-25)27-23/h10-13,16,21H,4-9,14,17H2,1-3H3,(H,28,31)
InChIKeyVQZXBYZCQXMEIA-UHFFFAOYSA-N
XLogP3.98
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[butyl(methyl)amino]methyl]-N'-(2-cyano-5-methylpyrimidin-4-yl)-N'-cyclopentylbenzohydrazide?
The IUPAC name of 4-[[butyl(methyl)amino]methyl]-N'-(2-cyano-5-methylpyrimidin-4-yl)-N'-cyclopentylbenzohydrazide (CID 71024229) is 4-[[butyl(methyl)amino]methyl]-N'-(2-cyano-5-methylpyrimidin-4-yl)-N'-cyclopentylbenzohydrazide.
What is the SMILES notation for 4-[[butyl(methyl)amino]methyl]-N'-(2-cyano-5-methylpyrimidin-4-yl)-N'-cyclopentylbenzohydrazide?
The canonical SMILES for 4-[[butyl(methyl)amino]methyl]-N'-(2-cyano-5-methylpyrimidin-4-yl)-N'-cyclopentylbenzohydrazide is CCCCN(C)Cc1ccc(C(=O)NN(c2nc(C#N)ncc2C)C2CCCC2)cc1.
What is the InChIKey of 4-[[butyl(methyl)amino]methyl]-N'-(2-cyano-5-methylpyrimidin-4-yl)-N'-cyclopentylbenzohydrazide?
The InChIKey is VQZXBYZCQXMEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O/c1-4-5-14-29(3)17-19-10-12-20(13-11-19)24(31)28-30(21-8-6-7-9-21)23-18(2)16-26-22(15-25)27-23/h10-13,16,21H,4-9,14,17H2,1-3H3,(H,28,31).
What are the key properties of 4-[[butyl(methyl)amino]methyl]-N'-(2-cyano-5-methylpyrimidin-4-yl)-N'-cyclopentylbenzohydrazide?
4-[[butyl(methyl)amino]methyl]-N'-(2-cyano-5-methylpyrimidin-4-yl)-N'-cyclopentylbenzohydrazide has a molecular weight of 420.56 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butyl(methyl)amino]methyl]-N'-(2-cyano-5-methylpyrimidin-4-yl)-N'-cyclopentylbenzohydrazide is sourced from PubChem (CID 71024229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).