N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-(bromomethyl)-N'-cyclopentylbenzohydrazide

C18H17Br2N5O — CID 59142658

IUPACN'-(5-bromo-2-cyanopyrimidin-4-yl)-4-(bromomethyl)-N'-cyclopentylbenzohydrazide
SMILESN#Cc1ncc(Br)c(N(NC(=O)c2ccc(CBr)cc2)C2CCCC2)n1
InChIInChI=1S/C18H17Br2N5O/c19-9-12-5-7-13(8-6-12)18(26)24-25(14-3-1-2-4-14)17-15(20)11-22-16(10-21)23-17/h5-8,11,14H,1-4,9H2,(H,24,26)
InChIKeyXFZCLFDIBNRXMF-UHFFFAOYSA-N
MW479.18 g/mol
LogP4.10
Rot. Bonds5

About N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-(bromomethyl)-N'-cyclopentylbenzohydrazide

N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-(bromomethyl)-N'-cyclopentylbenzohydrazide (PubChem CID 59142658) has the molecular formula C18H17Br2N5O and a molecular weight of 479.18 g/mol. Its IUPAC name is N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-(bromomethyl)-N'-cyclopentylbenzohydrazide.

Molecular Properties

Compound NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-4-(bromomethyl)-N'-cyclopentylbenzohydrazide
PubChem CID59142658
Molecular FormulaC18H17Br2N5O
Molecular Weight479.18 g/mol
Exact Mass476.98
IUPAC NameN'-(5-bromo-2-cyanopyrimidin-4-yl)-4-(bromomethyl)-N'-cyclopentylbenzohydrazide
SMILESN#Cc1ncc(Br)c(N(NC(=O)c2ccc(CBr)cc2)C2CCCC2)n1
InChIInChI=1S/C18H17Br2N5O/c19-9-12-5-7-13(8-6-12)18(26)24-25(14-3-1-2-4-14)17-15(20)11-22-16(10-21)23-17/h5-8,11,14H,1-4,9H2,(H,24,26)
InChIKeyXFZCLFDIBNRXMF-UHFFFAOYSA-N
XLogP4.10
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.18
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-(bromomethyl)-N'-cyclopentylbenzohydrazide?
The IUPAC name of N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-(bromomethyl)-N'-cyclopentylbenzohydrazide (CID 59142658) is N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-(bromomethyl)-N'-cyclopentylbenzohydrazide.
What is the SMILES notation for N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-(bromomethyl)-N'-cyclopentylbenzohydrazide?
The canonical SMILES for N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-(bromomethyl)-N'-cyclopentylbenzohydrazide is N#Cc1ncc(Br)c(N(NC(=O)c2ccc(CBr)cc2)C2CCCC2)n1.
What is the InChIKey of N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-(bromomethyl)-N'-cyclopentylbenzohydrazide?
The InChIKey is XFZCLFDIBNRXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2N5O/c19-9-12-5-7-13(8-6-12)18(26)24-25(14-3-1-2-4-14)17-15(20)11-22-16(10-21)23-17/h5-8,11,14H,1-4,9H2,(H,24,26).
What are the key properties of N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-(bromomethyl)-N'-cyclopentylbenzohydrazide?
N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-(bromomethyl)-N'-cyclopentylbenzohydrazide has a molecular weight of 479.18 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromo-2-cyanopyrimidin-4-yl)-4-(bromomethyl)-N'-cyclopentylbenzohydrazide is sourced from PubChem (CID 59142658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).