4-bromo-2-[[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]hydrazinylidene]methyl]phenol

C19H17BrN6O3 — CID 3095794

IUPAC4-bromo-2-[[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]hydrazinylidene]methyl]phenol
SMILESCc1nc(NN=Cc2cc(Br)ccc2O)nc(N(C)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H17BrN6O3/c1-12-17(26(28)29)18(25(2)15-6-4-3-5-7-15)23-19(22-12)24-21-11-13-10-14(20)8-9-16(13)27/h3-11,27H,1-2H3,(H,22,23,24)
InChIKeyMSWRMUJJRBOVAF-UHFFFAOYSA-N
MW457.29 g/mol
LogP4.38
Rot. Bonds6

About 4-bromo-2-[[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]hydrazinylidene]methyl]phenol

4-bromo-2-[[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]hydrazinylidene]methyl]phenol (PubChem CID 3095794) has the molecular formula C19H17BrN6O3 and a molecular weight of 457.29 g/mol. Its IUPAC name is 4-bromo-2-[[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]hydrazinylidene]methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]hydrazinylidene]methyl]phenol
PubChem CID3095794
Molecular FormulaC19H17BrN6O3
Molecular Weight457.29 g/mol
Exact Mass456.05
IUPAC Name4-bromo-2-[[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]hydrazinylidene]methyl]phenol
SMILESCc1nc(NN=Cc2cc(Br)ccc2O)nc(N(C)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C19H17BrN6O3/c1-12-17(26(28)29)18(25(2)15-6-4-3-5-7-15)23-19(22-12)24-21-11-13-10-14(20)8-9-16(13)27/h3-11,27H,1-2H3,(H,22,23,24)
InChIKeyMSWRMUJJRBOVAF-UHFFFAOYSA-N
XLogP4.38
TPSA116.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.29
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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-N,6-dimethyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine
CID 3122465
2-N-[(5-bromo-2-methoxyphenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-methyl-5-nitropyrimidine-2,4-diamine
CID 2857645
2-N-cyclohexyl-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine
CID 4644268
(E)-3-[3-[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]amino]phenyl]prop-2-enoate
CID 7452741
2-N-(3,5-dimethyl-1H-pyrazol-4-yl)-4-N,6-dimethyl-5-nitro-4-N-phenylpyrimidine-2,4-diamine
CID 23938396
2-[(E)-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 135637772
2-[(E)-[[4-anilino-6-(diethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol
CID 135615119
2-[[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromo-6-nitrophenol
CID 4532267
4-bromo-2-[(Z)-[(4-methylquinolin-2-yl)hydrazinylidene]methyl]phenol
CID 135504385
4-bromo-2-[(E)-[[4-(4-nitroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]hydrazinylidene]methyl]phenol
CID 135479387
2-[[[4-anilino-6-(3,5-dimethylpyrazol-1-yl)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-bromophenol
CID 3280027
4-bromo-2-[(Z)-[(2,4-dinitrophenyl)hydrazinylidene]methyl]phenol
CID 137122714

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]hydrazinylidene]methyl]phenol?
The IUPAC name of 4-bromo-2-[[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]hydrazinylidene]methyl]phenol (CID 3095794) is 4-bromo-2-[[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]hydrazinylidene]methyl]phenol.
What is the SMILES notation for 4-bromo-2-[[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]hydrazinylidene]methyl]phenol?
The canonical SMILES for 4-bromo-2-[[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]hydrazinylidene]methyl]phenol is Cc1nc(NN=Cc2cc(Br)ccc2O)nc(N(C)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-[[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]hydrazinylidene]methyl]phenol?
The InChIKey is MSWRMUJJRBOVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN6O3/c1-12-17(26(28)29)18(25(2)15-6-4-3-5-7-15)23-19(22-12)24-21-11-13-10-14(20)8-9-16(13)27/h3-11,27H,1-2H3,(H,22,23,24).
What are the key properties of 4-bromo-2-[[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]hydrazinylidene]methyl]phenol?
4-bromo-2-[[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]hydrazinylidene]methyl]phenol has a molecular weight of 457.29 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[[4-methyl-6-(N-methylanilino)-5-nitropyrimidin-2-yl]hydrazinylidene]methyl]phenol is sourced from PubChem (CID 3095794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).