2,4-dibromo-6-[4-methyl-6-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]pyrimidin-2-yl]phenol

C18H13Br2N5O3 — CID 136870503

IUPAC2,4-dibromo-6-[4-methyl-6-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]pyrimidin-2-yl]phenol
SMILESCc1cc(N/N=C\c2cccc([N+](=O)[O-])c2)nc(-c2cc(Br)cc(Br)c2O)n1
InChIInChI=1S/C18H13Br2N5O3/c1-10-5-16(24-21-9-11-3-2-4-13(6-11)25(27)28)23-18(22-10)14-7-12(19)8-15(20)17(14)26/h2-9,26H,1H3,(H,22,23,24)/b21-9-
InChIKeyCGHIQFCIYADPMI-NKVSQWTQSA-N
MW507.14 g/mol
LogP5.04
Rot. Bonds5

About 2,4-dibromo-6-[4-methyl-6-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]pyrimidin-2-yl]phenol

2,4-dibromo-6-[4-methyl-6-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]pyrimidin-2-yl]phenol (PubChem CID 136870503) has the molecular formula C18H13Br2N5O3 and a molecular weight of 507.14 g/mol. Its IUPAC name is 2,4-dibromo-6-[4-methyl-6-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]pyrimidin-2-yl]phenol.

Molecular Properties

Compound Name2,4-dibromo-6-[4-methyl-6-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]pyrimidin-2-yl]phenol
PubChem CID136870503
Molecular FormulaC18H13Br2N5O3
Molecular Weight507.14 g/mol
Exact Mass504.94
IUPAC Name2,4-dibromo-6-[4-methyl-6-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]pyrimidin-2-yl]phenol
SMILESCc1cc(N/N=C\c2cccc([N+](=O)[O-])c2)nc(-c2cc(Br)cc(Br)c2O)n1
InChIInChI=1S/C18H13Br2N5O3/c1-10-5-16(24-21-9-11-3-2-4-13(6-11)25(27)28)23-18(22-10)14-7-12(19)8-15(20)17(14)26/h2-9,26H,1H3,(H,22,23,24)/b21-9-
InChIKeyCGHIQFCIYADPMI-NKVSQWTQSA-N
XLogP5.04
TPSA113.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.14
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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

2,4-dibromo-6-[4-[2-[(2-methoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
CID 3099378
2,6-dibromo-4-[(2E)-2-[(3-nitrophenyl)methylidene]hydrazinyl]phenol
CID 21204190
2-[4-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
CID 135472541
2,4-dibromo-6-[4-[(2E)-2-[(2-hydroxy-4-propoxyphenyl)methylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
CID 135536503
2,4-dibromo-6-[4-[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
CID 3099399
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
2-(4-bromophenyl)-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]pyrimidin-4-amine
CID 3106966
4-[(Z)-[[2-(4-bromophenyl)-6-methylpyrimidin-4-yl]hydrazinylidene]methyl]phenol
CID 136690415
5-nitro-N-[(3-nitrophenyl)methylideneamino]pyrimidin-2-amine
CID 171665795
1,3-bis[(Z)-(3-nitrophenyl)methylideneamino]thiourea
CID 6280519
4-hydroxy-N-[(Z)-(3-nitrophenyl)methylideneamino]benzamide
CID 5403564
6-methyl-N-[(4-nitrophenyl)methylideneamino]-2-propan-2-ylsulfanylpyrimidin-4-amine
CID 3074009

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-[4-methyl-6-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]pyrimidin-2-yl]phenol?
The IUPAC name of 2,4-dibromo-6-[4-methyl-6-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]pyrimidin-2-yl]phenol (CID 136870503) is 2,4-dibromo-6-[4-methyl-6-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]pyrimidin-2-yl]phenol.
What is the SMILES notation for 2,4-dibromo-6-[4-methyl-6-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]pyrimidin-2-yl]phenol?
The canonical SMILES for 2,4-dibromo-6-[4-methyl-6-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]pyrimidin-2-yl]phenol is Cc1cc(N/N=C\c2cccc([N+](=O)[O-])c2)nc(-c2cc(Br)cc(Br)c2O)n1.
What is the InChIKey of 2,4-dibromo-6-[4-methyl-6-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]pyrimidin-2-yl]phenol?
The InChIKey is CGHIQFCIYADPMI-NKVSQWTQSA-N. The full InChI is InChI=1S/C18H13Br2N5O3/c1-10-5-16(24-21-9-11-3-2-4-13(6-11)25(27)28)23-18(22-10)14-7-12(19)8-15(20)17(14)26/h2-9,26H,1H3,(H,22,23,24)/b21-9-.
What are the key properties of 2,4-dibromo-6-[4-methyl-6-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]pyrimidin-2-yl]phenol?
2,4-dibromo-6-[4-methyl-6-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]pyrimidin-2-yl]phenol has a molecular weight of 507.14 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-[4-methyl-6-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]pyrimidin-2-yl]phenol is sourced from PubChem (CID 136870503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).