3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide

C15H12ClN7O4 — CID 23479018

IUPAC3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCc1cc(Nc2ncnc(NNC(=O)c3cccc(Cl)c3)c2[N+](=O)[O-])no1
InChIInChI=1S/C15H12ClN7O4/c1-8-5-11(22-27-8)19-13-12(23(25)26)14(18-7-17-13)20-21-15(24)9-3-2-4-10(16)6-9/h2-7H,1H3,(H,21,24)(H2,17,18,19,20,22)
InChIKeyWYPWIRISYGWRGV-UHFFFAOYSA-N
MW389.76 g/mol
LogP2.84
Rot. Bonds6

About 3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide

3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide (PubChem CID 23479018) has the molecular formula C15H12ClN7O4 and a molecular weight of 389.76 g/mol. Its IUPAC name is 3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
PubChem CID23479018
Molecular FormulaC15H12ClN7O4
Molecular Weight389.76 g/mol
Exact Mass389.06
IUPAC Name3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
SMILESCc1cc(Nc2ncnc(NNC(=O)c3cccc(Cl)c3)c2[N+](=O)[O-])no1
InChIInChI=1S/C15H12ClN7O4/c1-8-5-11(22-27-8)19-13-12(23(25)26)14(18-7-17-13)20-21-15(24)9-3-2-4-10(16)6-9/h2-7H,1H3,(H,21,24)(H2,17,18,19,20,22)
InChIKeyWYPWIRISYGWRGV-UHFFFAOYSA-N
XLogP2.84
TPSA148.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.76
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

4-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479009
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
2-bromo-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479015
3-chloro-N'-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533304
3-chloro-N'-[6-(4-iodoanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533195
3-chloro-N'-[6-(3,4-dimethylphenoxy)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536228
3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23484692
3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526838
2-(2,4-dichlorophenoxy)-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]acetohydrazide
CID 23479032
N'-[6-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536219
3-chloro-N'-[6-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494514
3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22528270

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The IUPAC name of 3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide (CID 23479018) is 3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide is Cc1cc(Nc2ncnc(NNC(=O)c3cccc(Cl)c3)c2[N+](=O)[O-])no1.
What is the InChIKey of 3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
The InChIKey is WYPWIRISYGWRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN7O4/c1-8-5-11(22-27-8)19-13-12(23(25)26)14(18-7-17-13)20-21-15(24)9-3-2-4-10(16)6-9/h2-7H,1H3,(H,21,24)(H2,17,18,19,20,22).
What are the key properties of 3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide?
3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide has a molecular weight of 389.76 g/mol, XLogP of 2.84, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23479018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).