N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide

C20H20N6O3 — CID 23486568

IUPACN'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide
SMILESCC(C)c1ccc(Nc2ncnc(NNC(=O)c3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H20N6O3/c1-13(2)14-8-10-16(11-9-14)23-18-17(26(28)29)19(22-12-21-18)24-25-20(27)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,25,27)(H2,21,22,23,24)
InChIKeyRSNQRCNERPSXLC-UHFFFAOYSA-N
MW392.42 g/mol
LogP4.01
Rot. Bonds7

About N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide

N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide (PubChem CID 23486568) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound NameN'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide
PubChem CID23486568
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC NameN'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide
SMILESCC(C)c1ccc(Nc2ncnc(NNC(=O)c3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C20H20N6O3/c1-13(2)14-8-10-16(11-9-14)23-18-17(26(28)29)19(22-12-21-18)24-25-20(27)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,25,27)(H2,21,22,23,24)
InChIKeyRSNQRCNERPSXLC-UHFFFAOYSA-N
XLogP4.01
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 54.01
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

4-nitro-N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide
CID 23486576
N'-[6-(4-acetylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22533609
N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]-2-phenoxyacetohydrazide
CID 23486595
N'-(6-anilino-5-nitropyrimidin-4-yl)-4-methylbenzohydrazide
CID 22531806
4-chloro-N'-[6-(4-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532964
1-[4-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486554
1-[3-[[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 23486041
N'-[6-(2-chloroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532046
N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]benzohydrazide
CID 22526827
5-nitro-4-N-(1-phenylethyl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 23486521
4-chloro-N'-[5-nitro-6-(4-phenoxyanilino)pyrimidin-4-yl]benzohydrazide
CID 22535410
N'-[5-nitro-6-(pyridin-2-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22531059

Frequently Asked Questions

What is the IUPAC name of N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide (CID 23486568) is N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide is CC(C)c1ccc(Nc2ncnc(NNC(=O)c3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is RSNQRCNERPSXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-13(2)14-8-10-16(11-9-14)23-18-17(26(28)29)19(22-12-21-18)24-25-20(27)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,25,27)(H2,21,22,23,24).
What are the key properties of N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide?
N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide has a molecular weight of 392.42 g/mol, XLogP of 4.01, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[5-nitro-6-(4-propan-2-ylanilino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23486568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).