4-(2,4-dihydroxyphenyl)-2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide

C23H20N6O6 — CID 91937040

IUPAC4-(2,4-dihydroxyphenyl)-2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide
SMILESCC1=NC(N/N=C/c2ccco2)=NC(c2ccc(O)cc2O)C1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H20N6O6/c1-13-20(22(32)26-14-4-2-5-15(10-14)29(33)34)21(18-8-7-16(30)11-19(18)31)27-23(25-13)28-24-12-17-6-3-9-35-17/h2-12,20-21,30-31H,1H3,(H,26,32)(H,27,28)/b24-12+
InChIKeyOCUSCYXPLCLQCK-WYMPLXKRSA-N
MW476.45 g/mol
LogP3.35
Rot. Bonds6

About 4-(2,4-dihydroxyphenyl)-2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide

4-(2,4-dihydroxyphenyl)-2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide (PubChem CID 91937040) has the molecular formula C23H20N6O6 and a molecular weight of 476.45 g/mol. Its IUPAC name is 4-(2,4-dihydroxyphenyl)-2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2,4-dihydroxyphenyl)-2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide
PubChem CID91937040
Molecular FormulaC23H20N6O6
Molecular Weight476.45 g/mol
Exact Mass476.14
IUPAC Name4-(2,4-dihydroxyphenyl)-2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide
SMILESCC1=NC(N/N=C/c2ccco2)=NC(c2ccc(O)cc2O)C1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H20N6O6/c1-13-20(22(32)26-14-4-2-5-15(10-14)29(33)34)21(18-8-7-16(30)11-19(18)31)27-23(25-13)28-24-12-17-6-3-9-35-17/h2-12,20-21,30-31H,1H3,(H,26,32)(H,27,28)/b24-12+
InChIKeyOCUSCYXPLCLQCK-WYMPLXKRSA-N
XLogP3.35
TPSA174.95 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 53.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2,4-dihydroxyphenyl)-2-hydrazinyl-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide
CID 91937039
N-[(E)-furan-2-ylmethylideneamino]-4-(3-nitrophenyl)-1,3-thiazol-2-amine
CID 110337035
3-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 9077514
2-benzylsulfanyl-4-(2,4-dihydroxyphenyl)-6-methyl-N-(3-nitrophenyl)-1,4-dihydropyrimidine-5-carboxamide
CID 45276111
(15S,16S)-16-[(3-nitrophenyl)carbamoyl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylic acid
CID 6990180
1-(3-hydroxyphenyl)-3-(3-nitrophenyl)urea
CID 28540569
N-[(E)-[5-(3-nitrophenyl)furan-2-yl]methylideneamino]pyridin-4-amine
CID 21208899
N-(furan-2-ylmethylideneamino)-3-(3-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 828981
N-[1-(furan-2-yl)ethylideneamino]-3-nitroaniline
CID 3873452
(1S,6S)-3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7310023
3,4-dimethyl-6-[(3-nitrophenyl)carbamoyl]cyclohex-3-ene-1-carboxylate
CID 4744774
(E)-3-(3-methylthiophen-2-yl)-N-(3-nitrophenyl)prop-2-enamide
CID 9410959

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dihydroxyphenyl)-2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide?
The IUPAC name of 4-(2,4-dihydroxyphenyl)-2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide (CID 91937040) is 4-(2,4-dihydroxyphenyl)-2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2,4-dihydroxyphenyl)-2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 4-(2,4-dihydroxyphenyl)-2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide is CC1=NC(N/N=C/c2ccco2)=NC(c2ccc(O)cc2O)C1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(2,4-dihydroxyphenyl)-2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide?
The InChIKey is OCUSCYXPLCLQCK-WYMPLXKRSA-N. The full InChI is InChI=1S/C23H20N6O6/c1-13-20(22(32)26-14-4-2-5-15(10-14)29(33)34)21(18-8-7-16(30)11-19(18)31)27-23(25-13)28-24-12-17-6-3-9-35-17/h2-12,20-21,30-31H,1H3,(H,26,32)(H,27,28)/b24-12+.
What are the key properties of 4-(2,4-dihydroxyphenyl)-2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide?
4-(2,4-dihydroxyphenyl)-2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide has a molecular weight of 476.45 g/mol, XLogP of 3.35, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dihydroxyphenyl)-2-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 91937040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).