N'-[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide

C16H13ClN6O4 — CID 23484051

IUPACN'-[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
SMILESCc1c(Cl)cccc1Nc1ncnc(NNC(=O)c2ccco2)c1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN6O4/c1-9-10(17)4-2-5-11(9)20-14-13(23(25)26)15(19-8-18-14)21-22-16(24)12-6-3-7-27-12/h2-8H,1H3,(H,22,24)(H2,18,19,20,21)
InChIKeyXWNFATWPDVJODV-UHFFFAOYSA-N
MW388.77 g/mol
LogP3.44
Rot. Bonds6

About N'-[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide

N'-[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide (PubChem CID 23484051) has the molecular formula C16H13ClN6O4 and a molecular weight of 388.77 g/mol. Its IUPAC name is N'-[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
PubChem CID23484051
Molecular FormulaC16H13ClN6O4
Molecular Weight388.77 g/mol
Exact Mass388.07
IUPAC NameN'-[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
SMILESCc1c(Cl)cccc1Nc1ncnc(NNC(=O)c2ccco2)c1[N+](=O)[O-]
InChIInChI=1S/C16H13ClN6O4/c1-9-10(17)4-2-5-11(9)20-14-13(23(25)26)15(19-8-18-14)21-22-16(24)12-6-3-7-27-12/h2-8H,1H3,(H,22,24)(H2,18,19,20,21)
InChIKeyXWNFATWPDVJODV-UHFFFAOYSA-N
XLogP3.44
TPSA135.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.77
LogP ≤ 53.44
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'-[6-(2,4-dimethylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 23495475
N'-[6-(2-methoxyanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22532304
N'-[6-(3,4-dichloroanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 23485550
N'-[6-(3,5-dimethylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 23479503
N'-[6-[(2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22536805
4-N-(3-chloro-2-methylphenyl)-6-N-(2,3-dimethylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23483963
N'-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22536795
N'-[6-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22533943
N'-[5-amino-6-(2,3-dimethylanilino)pyrimidin-4-yl]furan-2-carbohydrazide
CID 19143204
4-[[6-[2-(furan-2-carbonyl)hydrazinyl]-5-nitropyrimidin-4-yl]amino]benzoic acid
CID 22536812
N'-[6-[2-(4-bromobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]furan-2-carbohydrazide
CID 22535448
N'-[5-nitro-6-[2-(4-nitrophenyl)hydrazinyl]pyrimidin-4-yl]furan-2-carbohydrazide
CID 22526845

Frequently Asked Questions

What is the IUPAC name of N'-[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide?
The IUPAC name of N'-[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide (CID 23484051) is N'-[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide.
What is the SMILES notation for N'-[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide?
The canonical SMILES for N'-[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide is Cc1c(Cl)cccc1Nc1ncnc(NNC(=O)c2ccco2)c1[N+](=O)[O-].
What is the InChIKey of N'-[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide?
The InChIKey is XWNFATWPDVJODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN6O4/c1-9-10(17)4-2-5-11(9)20-14-13(23(25)26)15(19-8-18-14)21-22-16(24)12-6-3-7-27-12/h2-8H,1H3,(H,22,24)(H2,18,19,20,21).
What are the key properties of N'-[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide?
N'-[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide has a molecular weight of 388.77 g/mol, XLogP of 3.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[6-(3-chloro-2-methylanilino)-5-nitropyrimidin-4-yl]furan-2-carbohydrazide is sourced from PubChem (CID 23484051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).