N'-[5-amino-6-(dibenzylamino)pyrimidin-4-yl]-4-bromobenzohydrazide

C25H23BrN6O — CID 19136425

IUPACN'-[5-amino-6-(dibenzylamino)pyrimidin-4-yl]-4-bromobenzohydrazide
SMILESNc1c(NNC(=O)c2ccc(Br)cc2)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H23BrN6O/c26-21-13-11-20(12-14-21)25(33)31-30-23-22(27)24(29-17-28-23)32(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14,17H,15-16,27H2,(H,31,33)(H,28,29,30)
InChIKeyCCCRVPJVWNEBOL-UHFFFAOYSA-N
MW503.40 g/mol
LogP4.78
Rot. Bonds8

About N'-[5-amino-6-(dibenzylamino)pyrimidin-4-yl]-4-bromobenzohydrazide

N'-[5-amino-6-(dibenzylamino)pyrimidin-4-yl]-4-bromobenzohydrazide (PubChem CID 19136425) has the molecular formula C25H23BrN6O and a molecular weight of 503.40 g/mol. Its IUPAC name is N'-[5-amino-6-(dibenzylamino)pyrimidin-4-yl]-4-bromobenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-(dibenzylamino)pyrimidin-4-yl]-4-bromobenzohydrazide
PubChem CID19136425
Molecular FormulaC25H23BrN6O
Molecular Weight503.40 g/mol
Exact Mass502.11
IUPAC NameN'-[5-amino-6-(dibenzylamino)pyrimidin-4-yl]-4-bromobenzohydrazide
SMILESNc1c(NNC(=O)c2ccc(Br)cc2)ncnc1N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C25H23BrN6O/c26-21-13-11-20(12-14-21)25(33)31-30-23-22(27)24(29-17-28-23)32(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14,17H,15-16,27H2,(H,31,33)(H,28,29,30)
InChIKeyCCCRVPJVWNEBOL-UHFFFAOYSA-N
XLogP4.78
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[5-amino-6-(N-ethylanilino)pyrimidin-4-yl]-4-bromobenzohydrazide
CID 22539855
N'-[5-amino-6-[benzyl(pyridin-2-yl)amino]pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19151774
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide
CID 22535475
N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-4-bromobenzohydrazide
CID 19138613
N'-[5-amino-6-(2-methoxyethylamino)pyrimidin-4-yl]-4-bromobenzohydrazide
CID 19150447
N'-(5,6-diaminopyrimidin-4-yl)benzohydrazide
CID 10466983
4-N,4-N-dibenzyl-6-N-ethylpyrimidine-4,5,6-triamine
CID 19135166
N'-[5-amino-6-[2-(2-phenylacetyl)hydrazinyl]pyrimidin-4-yl]-4-methoxybenzohydrazide
CID 19151751
N'-[5-amino-6-(4-iodoanilino)pyrimidin-4-yl]-4-bromobenzohydrazide
CID 19148906
N'-[5-amino-6-(4-bromoanilino)pyrimidin-4-yl]-4-chlorobenzohydrazide
CID 19148800
N'-[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 22539627
N'-[5-amino-6-[benzyl(methyl)amino]pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 22539636

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-(dibenzylamino)pyrimidin-4-yl]-4-bromobenzohydrazide?
The IUPAC name of N'-[5-amino-6-(dibenzylamino)pyrimidin-4-yl]-4-bromobenzohydrazide (CID 19136425) is N'-[5-amino-6-(dibenzylamino)pyrimidin-4-yl]-4-bromobenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-(dibenzylamino)pyrimidin-4-yl]-4-bromobenzohydrazide?
The canonical SMILES for N'-[5-amino-6-(dibenzylamino)pyrimidin-4-yl]-4-bromobenzohydrazide is Nc1c(NNC(=O)c2ccc(Br)cc2)ncnc1N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N'-[5-amino-6-(dibenzylamino)pyrimidin-4-yl]-4-bromobenzohydrazide?
The InChIKey is CCCRVPJVWNEBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN6O/c26-21-13-11-20(12-14-21)25(33)31-30-23-22(27)24(29-17-28-23)32(15-18-7-3-1-4-8-18)16-19-9-5-2-6-10-19/h1-14,17H,15-16,27H2,(H,31,33)(H,28,29,30).
What are the key properties of N'-[5-amino-6-(dibenzylamino)pyrimidin-4-yl]-4-bromobenzohydrazide?
N'-[5-amino-6-(dibenzylamino)pyrimidin-4-yl]-4-bromobenzohydrazide has a molecular weight of 503.40 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-(dibenzylamino)pyrimidin-4-yl]-4-bromobenzohydrazide is sourced from PubChem (CID 19136425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).