N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide

C21H21Cl2N7O — CID 19139147

IUPACN'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide
SMILESNc1c(NNC(=O)c2cccc(Cl)c2)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H21Cl2N7O/c22-15-4-1-3-14(11-15)21(31)28-27-19-18(24)20(26-13-25-19)30-9-7-29(8-10-30)17-6-2-5-16(23)12-17/h1-6,11-13H,7-10,24H2,(H,28,31)(H,25,26,27)
InChIKeyWQLBRHROTTVLKV-UHFFFAOYSA-N
MW458.35 g/mol
LogP3.45
Rot. Bonds5

About N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide

N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide (PubChem CID 19139147) has the molecular formula C21H21Cl2N7O and a molecular weight of 458.35 g/mol. Its IUPAC name is N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide.

Molecular Properties

Compound NameN'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide
PubChem CID19139147
Molecular FormulaC21H21Cl2N7O
Molecular Weight458.35 g/mol
Exact Mass457.12
IUPAC NameN'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide
SMILESNc1c(NNC(=O)c2cccc(Cl)c2)ncnc1N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H21Cl2N7O/c22-15-4-1-3-14(11-15)21(31)28-27-19-18(24)20(26-13-25-19)30-9-7-29(8-10-30)17-6-2-5-16(23)12-17/h1-6,11-13H,7-10,24H2,(H,28,31)(H,25,26,27)
InChIKeyWQLBRHROTTVLKV-UHFFFAOYSA-N
XLogP3.45
TPSA99.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 53.45
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-methylpiperazin-1-yl)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19138262
N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-2,2-diphenylacetohydrazide
CID 19139156
N'-[5-amino-6-(2-benzoylhydrazinyl)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19150628
N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-4-bromobenzohydrazide
CID 19138613
4-N-(2-chlorophenyl)-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19139109
N'-[5-amino-6-(cyclopentylamino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19151564
N'-[5-amino-6-(ethylamino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19135280
6-[4-(3-chlorophenyl)piperazin-1-yl]-4-N-(2,4-dichlorophenyl)pyrimidine-4,5-diamine
CID 19139127
4-N-benzyl-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidine-4,5-diamine
CID 19136143
N'-[5-amino-6-[(2-chloro-3-pyridinyl)amino]pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 19151582
N'-[5-amino-6-(3,5-dimethylanilino)pyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22541026
N'-[5-amino-6-(4-phenylpiperazin-1-yl)pyrimidin-4-yl]-2-bromobenzohydrazide
CID 19138617

Frequently Asked Questions

What is the IUPAC name of N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide?
The IUPAC name of N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide (CID 19139147) is N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide.
What is the SMILES notation for N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide?
The canonical SMILES for N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide is Nc1c(NNC(=O)c2cccc(Cl)c2)ncnc1N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide?
The InChIKey is WQLBRHROTTVLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N7O/c22-15-4-1-3-14(11-15)21(31)28-27-19-18(24)20(26-13-25-19)30-9-7-29(8-10-30)17-6-2-5-16(23)12-17/h1-6,11-13H,7-10,24H2,(H,28,31)(H,25,26,27).
What are the key properties of N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide?
N'-[5-amino-6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide has a molecular weight of 458.35 g/mol, XLogP of 3.45, 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-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]-3-chlorobenzohydrazide is sourced from PubChem (CID 19139147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).