N'-(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-4-methylbenzohydrazide

C21H23N7O — CID 1006627

IUPACN'-(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C21H23N7O/c1-15-9-11-16(12-10-15)18(29)26-27-20-23-19(22-17-7-3-2-4-8-17)24-21(25-20)28-13-5-6-14-28/h2-4,7-12H,5-6,13-14H2,1H3,(H,26,29)(H2,22,23,24,25,27)
InChIKeyJAQBESKBYGSSAL-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.28
Rot. Bonds6

About N'-(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-4-methylbenzohydrazide

N'-(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-4-methylbenzohydrazide (PubChem CID 1006627) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is N'-(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-4-methylbenzohydrazide
PubChem CID1006627
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC NameN'-(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1
InChIInChI=1S/C21H23N7O/c1-15-9-11-16(12-10-15)18(29)26-27-20-23-19(22-17-7-3-2-4-8-17)24-21(25-20)28-13-5-6-14-28/h2-4,7-12H,5-6,13-14H2,1H3,(H,26,29)(H2,22,23,24,25,27)
InChIKeyJAQBESKBYGSSAL-UHFFFAOYSA-N
XLogP3.28
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N'-(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-4-methylbenzohydrazide?
The IUPAC name of N'-(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-4-methylbenzohydrazide (CID 1006627) is N'-(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-4-methylbenzohydrazide.
What is the SMILES notation for N'-(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-4-methylbenzohydrazide?
The canonical SMILES for N'-(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-4-methylbenzohydrazide is Cc1ccc(C(=O)NNc2nc(Nc3ccccc3)nc(N3CCCC3)n2)cc1.
What is the InChIKey of N'-(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-4-methylbenzohydrazide?
The InChIKey is JAQBESKBYGSSAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-15-9-11-16(12-10-15)18(29)26-27-20-23-19(22-17-7-3-2-4-8-17)24-21(25-20)28-13-5-6-14-28/h2-4,7-12H,5-6,13-14H2,1H3,(H,26,29)(H2,22,23,24,25,27).
What are the key properties of N'-(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-4-methylbenzohydrazide?
N'-(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-4-methylbenzohydrazide has a molecular weight of 389.46 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-anilino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-4-methylbenzohydrazide is sourced from PubChem (CID 1006627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).