N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide

C17H14ClN7O3 — CID 22534911

IUPACN'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
SMILESO=C(NNc1ncnc(NCc2ccc(Cl)cc2)c1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C17H14ClN7O3/c18-12-6-4-11(5-7-12)9-20-15-14(25(27)28)16(22-10-21-15)23-24-17(26)13-3-1-2-8-19-13/h1-8,10H,9H2,(H,24,26)(H2,20,21,22,23)
InChIKeyVDFFCVPBIOJONN-UHFFFAOYSA-N
MW399.80 g/mol
LogP2.80
Rot. Bonds7

About N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide

N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide (PubChem CID 22534911) has the molecular formula C17H14ClN7O3 and a molecular weight of 399.80 g/mol. Its IUPAC name is N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide.

Molecular Properties

Compound NameN'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
PubChem CID22534911
Molecular FormulaC17H14ClN7O3
Molecular Weight399.80 g/mol
Exact Mass399.08
IUPAC NameN'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
SMILESO=C(NNc1ncnc(NCc2ccc(Cl)cc2)c1[N+](=O)[O-])c1ccccn1
InChIInChI=1S/C17H14ClN7O3/c18-12-6-4-11(5-7-12)9-20-15-14(25(27)28)16(22-10-21-15)23-24-17(26)13-3-1-2-8-19-13/h1-8,10H,9H2,(H,24,26)(H2,20,21,22,23)
InChIKeyVDFFCVPBIOJONN-UHFFFAOYSA-N
XLogP2.80
TPSA134.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.80
LogP ≤ 52.80
H-Bond Donors ≤ 53
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

N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22534909
N'-[5-nitro-6-(propylamino)pyrimidin-4-yl]pyridine-2-carbohydrazide
CID 23487392
N'-(6-chloro-5-nitropyrimidin-4-yl)pyridine-2-carbohydrazide
CID 23477377
4-chloro-N'-[6-[(4-methoxyphenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494665
4-chloro-N'-[5-nitro-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]benzohydrazide
CID 23481347
N'-[6-(2-benzoylhydrazinyl)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22535003
N'-[6-(2,4-dichloroanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22534144
3-chloro-N'-[6-[(4-fluorophenyl)methylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536208
N'-[6-(diethylamino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 23488775
4-N-[(4-chlorophenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22534610
N'-[6-(benzylamino)-5-nitropyrimidin-4-yl]-4-fluorobenzohydrazide
CID 23488172
N'-[6-(4-bromo-2-fluoroanilino)-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide
CID 22536703

Frequently Asked Questions

What is the IUPAC name of N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide?
The IUPAC name of N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide (CID 22534911) is N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide.
What is the SMILES notation for N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide?
The canonical SMILES for N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide is O=C(NNc1ncnc(NCc2ccc(Cl)cc2)c1[N+](=O)[O-])c1ccccn1.
What is the InChIKey of N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide?
The InChIKey is VDFFCVPBIOJONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN7O3/c18-12-6-4-11(5-7-12)9-20-15-14(25(27)28)16(22-10-21-15)23-24-17(26)13-3-1-2-8-19-13/h1-8,10H,9H2,(H,24,26)(H2,20,21,22,23).
What are the key properties of N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide?
N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide has a molecular weight of 399.80 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-2-carbohydrazide is sourced from PubChem (CID 22534911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).