2-(4-bromophenyl)-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]pyrimidin-4-amine

C19H16BrN5O2 — CID 3106966

IUPAC2-(4-bromophenyl)-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]pyrimidin-4-amine
SMILESCC(=NNc1cc(C)nc(-c2ccc(Br)cc2)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16BrN5O2/c1-12-10-18(22-19(21-12)14-6-8-16(20)9-7-14)24-23-13(2)15-4-3-5-17(11-15)25(26)27/h3-11H,1-2H3,(H,21,22,24)
InChIKeyKERYBAOVEWCXRE-UHFFFAOYSA-N
MW426.27 g/mol
LogP4.96
Rot. Bonds5

About 2-(4-bromophenyl)-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]pyrimidin-4-amine

2-(4-bromophenyl)-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]pyrimidin-4-amine (PubChem CID 3106966) has the molecular formula C19H16BrN5O2 and a molecular weight of 426.27 g/mol. Its IUPAC name is 2-(4-bromophenyl)-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]pyrimidin-4-amine
PubChem CID3106966
Molecular FormulaC19H16BrN5O2
Molecular Weight426.27 g/mol
Exact Mass425.05
IUPAC Name2-(4-bromophenyl)-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]pyrimidin-4-amine
SMILESCC(=NNc1cc(C)nc(-c2ccc(Br)cc2)n1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H16BrN5O2/c1-12-10-18(22-19(21-12)14-6-8-16(20)9-7-14)24-23-13(2)15-4-3-5-17(11-15)25(26)27/h3-11H,1-2H3,(H,21,22,24)
InChIKeyKERYBAOVEWCXRE-UHFFFAOYSA-N
XLogP4.96
TPSA93.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.27
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-bromo-N-[(E)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 7350323
4-bromo-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 6067087
6-methyl-N-[(E)-1-(4-methylphenyl)ethylideneamino]-2-phenylpyrimidin-4-amine
CID 5332898
N-[(Z)-1-(4-bromophenyl)ethylideneamino]-3-nitrobenzamide
CID 5448440
4-[N-[[2-(4-bromophenyl)-6-phenylpyrimidin-4-yl]amino]-C-methylcarbonimidoyl]-2-methylphenol
CID 3091873
(2R)-2-[[6-methyl-2-(3-nitrophenyl)pyrimidin-4-yl]amino]butan-1-ol
CID 133434642
N,N'-bis[(Z)-1-(3-nitrophenyl)ethylideneamino]oxamide
CID 6310047
4-[2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]benzoic acid
CID 3974625
3-nitro-N-[1-(3-nitrophenyl)ethylideneamino]benzamide
CID 2790127
2,4-dibromo-6-[4-methyl-6-[(2Z)-2-[(3-nitrophenyl)methylidene]hydrazinyl]pyrimidin-2-yl]phenol
CID 136870503
2,4-dibromo-6-[4-[2-[1-(4-bromophenyl)ethylidene]hydrazinyl]-6-methylpyrimidin-2-yl]phenol
CID 3099399
2-[(4-bromophenyl)methylsulfanyl]-N-[1-(3-nitrophenyl)ethylideneamino]acetamide
CID 4240241

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]pyrimidin-4-amine?
The IUPAC name of 2-(4-bromophenyl)-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]pyrimidin-4-amine (CID 3106966) is 2-(4-bromophenyl)-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]pyrimidin-4-amine.
What is the SMILES notation for 2-(4-bromophenyl)-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]pyrimidin-4-amine?
The canonical SMILES for 2-(4-bromophenyl)-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]pyrimidin-4-amine is CC(=NNc1cc(C)nc(-c2ccc(Br)cc2)n1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-bromophenyl)-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]pyrimidin-4-amine?
The InChIKey is KERYBAOVEWCXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O2/c1-12-10-18(22-19(21-12)14-6-8-16(20)9-7-14)24-23-13(2)15-4-3-5-17(11-15)25(26)27/h3-11H,1-2H3,(H,21,22,24).
What are the key properties of 2-(4-bromophenyl)-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]pyrimidin-4-amine?
2-(4-bromophenyl)-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]pyrimidin-4-amine has a molecular weight of 426.27 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-6-methyl-N-[1-(3-nitrophenyl)ethylideneamino]pyrimidin-4-amine is sourced from PubChem (CID 3106966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).