N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide

C23H18ClN7O3 — CID 22536200

IUPACN'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
SMILESO=C(NNc1ncnc(N(Cc2ccccc2)c2ccccn2)c1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C23H18ClN7O3/c24-18-10-6-9-17(13-18)23(32)29-28-21-20(31(33)34)22(27-15-26-21)30(19-11-4-5-12-25-19)14-16-7-2-1-3-8-16/h1-13,15H,14H2,(H,29,32)(H,26,27,28)
InChIKeyYPDWTNMMTNFMOQ-UHFFFAOYSA-N
MW475.90 g/mol
LogP4.53
Rot. Bonds8

About N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide

N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide (PubChem CID 22536200) has the molecular formula C23H18ClN7O3 and a molecular weight of 475.90 g/mol. Its IUPAC name is N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide.

Molecular Properties

Compound NameN'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
PubChem CID22536200
Molecular FormulaC23H18ClN7O3
Molecular Weight475.90 g/mol
Exact Mass475.12
IUPAC NameN'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
SMILESO=C(NNc1ncnc(N(Cc2ccccc2)c2ccccn2)c1[N+](=O)[O-])c1cccc(Cl)c1
InChIInChI=1S/C23H18ClN7O3/c24-18-10-6-9-17(13-18)23(32)29-28-21-20(31(33)34)22(27-15-26-21)30(19-11-4-5-12-25-19)14-16-7-2-1-3-8-16/h1-13,15H,14H2,(H,29,32)(H,26,27,28)
InChIKeyYPDWTNMMTNFMOQ-UHFFFAOYSA-N
XLogP4.53
TPSA126.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.90
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488377
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-4-bromobenzohydrazide
CID 22535475
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-2-methoxybenzohydrazide
CID 22536122
4-[[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22538320
N-benzyl-6-hydrazinyl-5-nitro-N-pyridin-2-ylpyrimidin-4-amine
CID 22534752
N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23488375
3-chloro-N'-[6-(N-ethyl-3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23477809
N'-[6-[bis(cyanomethyl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 23493359
4-N-benzyl-5-nitro-4-N-pyridin-2-yl-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482076
4-N-benzyl-5-nitro-6-N-propyl-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23487420
4-N-benzyl-5-nitro-6-N-(4-propan-2-ylphenyl)-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 23486617
N'-[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 23478056

Frequently Asked Questions

What is the IUPAC name of N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
The IUPAC name of N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide (CID 22536200) is N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide.
What is the SMILES notation for N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
The canonical SMILES for N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide is O=C(NNc1ncnc(N(Cc2ccccc2)c2ccccn2)c1[N+](=O)[O-])c1cccc(Cl)c1.
What is the InChIKey of N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
The InChIKey is YPDWTNMMTNFMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7O3/c24-18-10-6-9-17(13-18)23(32)29-28-21-20(31(33)34)22(27-15-26-21)30(19-11-4-5-12-25-19)14-16-7-2-1-3-8-16/h1-13,15H,14H2,(H,29,32)(H,26,27,28).
What are the key properties of N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide?
N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide has a molecular weight of 475.90 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[benzyl(pyridin-2-yl)amino]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide is sourced from PubChem (CID 22536200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).