3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide

C19H17ClN6O3 — CID 22528270

IUPAC3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide
SMILESCC(Nc1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H17ClN6O3/c1-12(13-6-3-2-4-7-13)23-17-16(26(28)29)18(22-11-21-17)24-25-19(27)14-8-5-9-15(20)10-14/h2-12H,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyPXBDMOOVJPWTOM-UHFFFAOYSA-N
MW412.84 g/mol
LogP3.97
Rot. Bonds7

About 3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide

3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide (PubChem CID 22528270) has the molecular formula C19H17ClN6O3 and a molecular weight of 412.84 g/mol. Its IUPAC name is 3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide
PubChem CID22528270
Molecular FormulaC19H17ClN6O3
Molecular Weight412.84 g/mol
Exact Mass412.11
IUPAC Name3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide
SMILESCC(Nc1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C19H17ClN6O3/c1-12(13-6-3-2-4-7-13)23-17-16(26(28)29)18(22-11-21-17)24-25-19(27)14-8-5-9-15(20)10-14/h2-12H,1H3,(H,25,27)(H2,21,22,23,24)
InChIKeyPXBDMOOVJPWTOM-UHFFFAOYSA-N
XLogP3.97
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.84
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(butan-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22536219
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22535440
3-chloro-N'-(5-nitro-6-phenylsulfanylpyrimidin-4-yl)benzohydrazide
CID 22534036
3-chloro-N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526838
6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1-phenylethyl)pyrimidine-4,6-diamine
CID 23483543
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-(hexadecylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23494514
3-chloro-N'-[6-[(5-methyl-1,2-oxazol-3-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23479018
3-chloro-N'-[6-(5-chloro-2-methoxyanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23484692
N'-[6-(1,3-benzothiazol-2-ylamino)-5-nitropyrimidin-4-yl]-3-chlorobenzohydrazide
CID 22528545
3-chloro-N'-[6-(dibenzylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 23488377

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide (CID 22528270) is 3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide is CC(Nc1ncnc(NNC(=O)c2cccc(Cl)c2)c1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is PXBDMOOVJPWTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O3/c1-12(13-6-3-2-4-7-13)23-17-16(26(28)29)18(22-11-21-17)24-25-19(27)14-8-5-9-15(20)10-14/h2-12H,1H3,(H,25,27)(H2,21,22,23,24).
What are the key properties of 3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide?
3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide has a molecular weight of 412.84 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-[5-nitro-6-(1-phenylethylamino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 22528270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).