N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide

C15H16Cl2N6O3 — CID 23478781

IUPACN'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
SMILESCC(C)(C)Nc1ncnc(NNC(=O)c2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C15H16Cl2N6O3/c1-15(2,3)20-12-11(23(25)26)13(19-7-18-12)21-22-14(24)9-5-4-8(16)6-10(9)17/h4-7H,1-3H3,(H,22,24)(H2,18,19,20,21)
InChIKeyCPNANBJXHYQRQP-UHFFFAOYSA-N
MW399.24 g/mol
LogP3.66
Rot. Bonds5

About N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide

N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide (PubChem CID 23478781) has the molecular formula C15H16Cl2N6O3 and a molecular weight of 399.24 g/mol. Its IUPAC name is N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide.

Molecular Properties

Compound NameN'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
PubChem CID23478781
Molecular FormulaC15H16Cl2N6O3
Molecular Weight399.24 g/mol
Exact Mass398.07
IUPAC NameN'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
SMILESCC(C)(C)Nc1ncnc(NNC(=O)c2ccc(Cl)cc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C15H16Cl2N6O3/c1-15(2,3)20-12-11(23(25)26)13(19-7-18-12)21-22-14(24)9-5-4-8(16)6-10(9)17/h4-7H,1-3H3,(H,22,24)(H2,18,19,20,21)
InChIKeyCPNANBJXHYQRQP-UHFFFAOYSA-N
XLogP3.66
TPSA122.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 53.66
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

2,4-dichloro-N'-(6-hydrazinyl-5-nitropyrimidin-4-yl)benzohydrazide
CID 22534722
N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-4-chlorobenzohydrazide
CID 23478768
2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532415
2,4-dichloro-N'-[6-(cyclopentylamino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536438
2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536417
2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526397
dimethyl 5-[[6-[2-(2,4-dichlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486379
N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 22531329
2,4-dichloro-N'-[5-nitro-6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzohydrazide
CID 22536432
2,4-dichloro-N'-(6-imidazol-1-yl-5-nitropyrimidin-4-yl)benzohydrazide
CID 22536464
2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22536463
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-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide?
The IUPAC name of N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide (CID 23478781) is N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide.
What is the SMILES notation for N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide?
The canonical SMILES for N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide is CC(C)(C)Nc1ncnc(NNC(=O)c2ccc(Cl)cc2Cl)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide?
The InChIKey is CPNANBJXHYQRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N6O3/c1-15(2,3)20-12-11(23(25)26)13(19-7-18-12)21-22-14(24)9-5-4-8(16)6-10(9)17/h4-7H,1-3H3,(H,22,24)(H2,18,19,20,21).
What are the key properties of N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide?
N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide has a molecular weight of 399.24 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide is sourced from PubChem (CID 23478781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).