4-(2,4-dihydroxyphenyl)-2-hydrazinyl-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide

C18H18N6O5 — CID 91937039

IUPAC4-(2,4-dihydroxyphenyl)-2-hydrazinyl-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide
SMILESCC1=NC(NN)=NC(c2ccc(O)cc2O)C1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N6O5/c1-9-15(17(27)21-10-3-2-4-11(7-10)24(28)29)16(22-18(20-9)23-19)13-6-5-12(25)8-14(13)26/h2-8,15-16,25-26H,19H2,1H3,(H,21,27)(H,22,23)
InChIKeyANGLIRBRVUCNTD-UHFFFAOYSA-N
MW398.38 g/mol
LogP1.60
Rot. Bonds4

About 4-(2,4-dihydroxyphenyl)-2-hydrazinyl-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide

4-(2,4-dihydroxyphenyl)-2-hydrazinyl-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide (PubChem CID 91937039) has the molecular formula C18H18N6O5 and a molecular weight of 398.38 g/mol. Its IUPAC name is 4-(2,4-dihydroxyphenyl)-2-hydrazinyl-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2,4-dihydroxyphenyl)-2-hydrazinyl-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide
PubChem CID91937039
Molecular FormulaC18H18N6O5
Molecular Weight398.38 g/mol
Exact Mass398.13
IUPAC Name4-(2,4-dihydroxyphenyl)-2-hydrazinyl-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide
SMILESCC1=NC(NN)=NC(c2ccc(O)cc2O)C1C(=O)Nc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H18N6O5/c1-9-15(17(27)21-10-3-2-4-11(7-10)24(28)29)16(22-18(20-9)23-19)13-6-5-12(25)8-14(13)26/h2-8,15-16,25-26H,19H2,1H3,(H,21,27)(H,22,23)
InChIKeyANGLIRBRVUCNTD-UHFFFAOYSA-N
XLogP1.60
TPSA175.47 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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-[(2E)-2-(furan-2-ylmethylidene)hydrazinyl]-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide
CID 91937040
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
ethane;N-(3-nitrophenyl)acetamide
CID 90876834
4-hydroxy-N-(3-nitrophenyl)benzamide
CID 22759587
(4S)-5-(iminomethylidene)-2-methyl-4-(3-nitrophenyl)-N-phenyl-6-sulfanylidene-3,4-dihydropyridine-3-carboxamide
CID 135783424
2,5-dimethyl-N-(3-nitrophenyl)pyrazole-3-carboxamide
CID 16953136
4,4-dimethyl-N-(3-nitrophenyl)-2,6-dioxocyclohexane-1-carboxamide
CID 51105881
(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
(1R,4Z,8R)-N-(3-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5390129

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dihydroxyphenyl)-2-hydrazinyl-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide?
The IUPAC name of 4-(2,4-dihydroxyphenyl)-2-hydrazinyl-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide (CID 91937039) is 4-(2,4-dihydroxyphenyl)-2-hydrazinyl-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2,4-dihydroxyphenyl)-2-hydrazinyl-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide?
The canonical SMILES for 4-(2,4-dihydroxyphenyl)-2-hydrazinyl-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide is CC1=NC(NN)=NC(c2ccc(O)cc2O)C1C(=O)Nc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(2,4-dihydroxyphenyl)-2-hydrazinyl-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide?
The InChIKey is ANGLIRBRVUCNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O5/c1-9-15(17(27)21-10-3-2-4-11(7-10)24(28)29)16(22-18(20-9)23-19)13-6-5-12(25)8-14(13)26/h2-8,15-16,25-26H,19H2,1H3,(H,21,27)(H,22,23).
What are the key properties of 4-(2,4-dihydroxyphenyl)-2-hydrazinyl-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide?
4-(2,4-dihydroxyphenyl)-2-hydrazinyl-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide has a molecular weight of 398.38 g/mol, XLogP of 1.60, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dihydroxyphenyl)-2-hydrazinyl-6-methyl-N-(3-nitrophenyl)-4,5-dihydropyrimidine-5-carboxamide is sourced from PubChem (CID 91937039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).