2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide

C16H16Cl2N6O4 — CID 23481588

IUPAC2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NCC2CCCO2)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2N6O4/c17-9-3-4-11(12(18)6-9)16(25)23-22-15-13(24(26)27)14(20-8-21-15)19-7-10-2-1-5-28-10/h3-4,6,8,10H,1-2,5,7H2,(H,23,25)(H2,19,20,21,22)
InChIKeyUTINNHRAYXHNCX-UHFFFAOYSA-N
MW427.25 g/mol
LogP3.04
Rot. Bonds7

About 2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide

2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide (PubChem CID 23481588) has the molecular formula C16H16Cl2N6O4 and a molecular weight of 427.25 g/mol. Its IUPAC name is 2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide.

Molecular Properties

Compound Name2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide
PubChem CID23481588
Molecular FormulaC16H16Cl2N6O4
Molecular Weight427.25 g/mol
Exact Mass426.06
IUPAC Name2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide
SMILESO=C(NNc1ncnc(NCC2CCCO2)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl
InChIInChI=1S/C16H16Cl2N6O4/c17-9-3-4-11(12(18)6-9)16(25)23-22-15-13(24(26)27)14(20-8-21-15)19-7-10-2-1-5-28-10/h3-4,6,8,10H,1-2,5,7H2,(H,23,25)(H2,19,20,21,22)
InChIKeyUTINNHRAYXHNCX-UHFFFAOYSA-N
XLogP3.04
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 53.04
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'-[5-amino-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 22543062
2-methyl-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide
CID 23481574
2,4-dichloro-N'-(6-hydrazinyl-5-nitropyrimidin-4-yl)benzohydrazide
CID 22534722
N'-[6-(tert-butylamino)-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 23478781
4-N-(3-chloro-4-methylphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481451
2,4-dichloro-N'-[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]benzohydrazide
CID 22536463
2,4-dichloro-N'-[6-[(4-methylpiperazin-1-yl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 22526397
4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481630
4-N-(5-chloro-2,4-dimethoxyphenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481617
2,4-dichloro-N'-[6-(3-chloro-4-fluoroanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22536417
2,4-dichloro-N'-[6-(3-methylanilino)-5-nitropyrimidin-4-yl]benzohydrazide
CID 22532415
N'-[6-[(5-bromo-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]-2,4-dichlorobenzohydrazide
CID 22531329

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide?
The IUPAC name of 2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide (CID 23481588) is 2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide.
What is the SMILES notation for 2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide?
The canonical SMILES for 2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide is O=C(NNc1ncnc(NCC2CCCO2)c1[N+](=O)[O-])c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide?
The InChIKey is UTINNHRAYXHNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N6O4/c17-9-3-4-11(12(18)6-9)16(25)23-22-15-13(24(26)27)14(20-8-21-15)19-7-10-2-1-5-28-10/h3-4,6,8,10H,1-2,5,7H2,(H,23,25)(H2,19,20,21,22).
What are the key properties of 2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide?
2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide has a molecular weight of 427.25 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N'-[5-nitro-6-(oxolan-2-ylmethylamino)pyrimidin-4-yl]benzohydrazide is sourced from PubChem (CID 23481588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).