N'-[5-amino-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-bromobenzohydrazide

C23H26BrN7O — CID 19151082

IUPACN'-[5-amino-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-bromobenzohydrazide
SMILESCc1cccc(N2CCN(c3ncnc(NNC(=O)c4ccc(Br)cc4)c3N)CC2)c1C
InChIInChI=1S/C23H26BrN7O/c1-15-4-3-5-19(16(15)2)30-10-12-31(13-11-30)22-20(25)21(26-14-27-22)28-29-23(32)17-6-8-18(24)9-7-17/h3-9,14H,10-13,25H2,1-2H3,(H,29,32)(H,26,27,28)
InChIKeyVSEQFUWGRBYPDS-UHFFFAOYSA-N
MW496.41 g/mol
LogP3.52
Rot. Bonds5

About N'-[5-amino-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-bromobenzohydrazide

N'-[5-amino-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-bromobenzohydrazide (PubChem CID 19151082) has the molecular formula C23H26BrN7O and a molecular weight of 496.41 g/mol. Its IUPAC name is N'-[5-amino-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-bromobenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-bromobenzohydrazide
PubChem CID19151082
Molecular FormulaC23H26BrN7O
Molecular Weight496.41 g/mol
Exact Mass495.14
IUPAC NameN'-[5-amino-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-bromobenzohydrazide
SMILESCc1cccc(N2CCN(c3ncnc(NNC(=O)c4ccc(Br)cc4)c3N)CC2)c1C
InChIInChI=1S/C23H26BrN7O/c1-15-4-3-5-19(16(15)2)30-10-12-31(13-11-30)22-20(25)21(26-14-27-22)28-29-23(32)17-6-8-18(24)9-7-17/h3-9,14H,10-13,25H2,1-2H3,(H,29,32)(H,26,27,28)
InChIKeyVSEQFUWGRBYPDS-UHFFFAOYSA-N
XLogP3.52
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 53.52
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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Related Compounds

N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-4-bromobenzohydrazide
CID 19138613
N'-[5-amino-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 19152192
N'-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 22535562
4-N-tert-butyl-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22540364
N'-[5-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19138262
methyl 1-[5-amino-6-[2-(4-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperidine-4-carboxylate
CID 19150761
N'-(5-amino-6-imidazol-1-ylpyrimidin-4-yl)-4-bromobenzohydrazide
CID 19151119
4-N-(3,4-dichlorophenyl)-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 22546918
N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19139147
6-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5-diamine
CID 19147620
ethyl 4-[5-amino-6-[2-(2-methylbenzoyl)hydrazinyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 19150942
(4-bromophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1221745

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-bromobenzohydrazide?
The IUPAC name of N'-[5-amino-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-bromobenzohydrazide (CID 19151082) is N'-[5-amino-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-bromobenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-bromobenzohydrazide?
The canonical SMILES for N'-[5-amino-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-bromobenzohydrazide is Cc1cccc(N2CCN(c3ncnc(NNC(=O)c4ccc(Br)cc4)c3N)CC2)c1C.
What is the InChIKey of N'-[5-amino-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-bromobenzohydrazide?
The InChIKey is VSEQFUWGRBYPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN7O/c1-15-4-3-5-19(16(15)2)30-10-12-31(13-11-30)22-20(25)21(26-14-27-22)28-29-23(32)17-6-8-18(24)9-7-17/h3-9,14H,10-13,25H2,1-2H3,(H,29,32)(H,26,27,28).
What are the key properties of N'-[5-amino-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-bromobenzohydrazide?
N'-[5-amino-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-bromobenzohydrazide has a molecular weight of 496.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-amino-6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]-4-bromobenzohydrazide is sourced from PubChem (CID 19151082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).