4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;3-methyl-4-[(4-methylpyrimidin-2-yl)methyl]aniline

C26H28N6O2 — CID 160912191

IUPAC4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;3-methyl-4-[(4-methylpyrimidin-2-yl)methyl]aniline
SMILESCc1ccnc(Cc2ccc(N)cc2C)n1.Cc1ccnc(Cc2ccc([N+](=O)[O-])cc2C)n1
InChIInChI=1S/C13H13N3O2.C13H15N3/c1-9-7-12(16(17)18)4-3-11(9)8-13-14-6-5-10(2)15-13;1-9-7-12(14)4-3-11(9)8-13-15-6-5-10(2)16-13/h3-7H,8H2,1-2H3;3-7H,8,14H2,1-2H3
InChIKeySQXZQTBXLFQQOK-UHFFFAOYSA-N
MW456.55 g/mol
LogP4.86
Rot. Bonds5

About 4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;3-methyl-4-[(4-methylpyrimidin-2-yl)methyl]aniline

4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;3-methyl-4-[(4-methylpyrimidin-2-yl)methyl]aniline (PubChem CID 160912191) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;3-methyl-4-[(4-methylpyrimidin-2-yl)methyl]aniline.

Molecular Properties

Compound Name4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;3-methyl-4-[(4-methylpyrimidin-2-yl)methyl]aniline
PubChem CID160912191
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;3-methyl-4-[(4-methylpyrimidin-2-yl)methyl]aniline
SMILESCc1ccnc(Cc2ccc(N)cc2C)n1.Cc1ccnc(Cc2ccc([N+](=O)[O-])cc2C)n1
InChIInChI=1S/C13H13N3O2.C13H15N3/c1-9-7-12(16(17)18)4-3-11(9)8-13-14-6-5-10(2)15-13;1-9-7-12(14)4-3-11(9)8-13-15-6-5-10(2)16-13/h3-7H,8H2,1-2H3;3-7H,8,14H2,1-2H3
InChIKeySQXZQTBXLFQQOK-UHFFFAOYSA-N
XLogP4.86
TPSA120.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(2-methyl-4-nitrophenyl)ethanamine
CID 130050826
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline
CID 62267523
2-[(2-methyl-5-nitrophenoxy)methyl]pyridin-4-amine
CID 79251179
(2-methyl-4-nitrophenyl)methanesulfonamide
CID 141473969
(2-methyl-4-nitrophenyl)methylcarbamic acid
CID 143383996
2-[(2-methyl-4-nitrophenoxy)methyl]pyrimidine
CID 162519965
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 62267130
3-[(2-bromo-4-nitrophenyl)methylsulfinyl]-4-methylaniline
CID 81193336
1-(3-bromopropyl)-2-methyl-4-nitrobenzene
CID 118847726
8-nitrotetracen-2-amine
CID 101022943
ethane;6-nitroquinoxaline
CID 143926485
2-methylbenzene-1,4-diamine;nitrobenzene
CID 174411742

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;3-methyl-4-[(4-methylpyrimidin-2-yl)methyl]aniline?
The IUPAC name of 4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;3-methyl-4-[(4-methylpyrimidin-2-yl)methyl]aniline (CID 160912191) is 4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;3-methyl-4-[(4-methylpyrimidin-2-yl)methyl]aniline.
What is the SMILES notation for 4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;3-methyl-4-[(4-methylpyrimidin-2-yl)methyl]aniline?
The canonical SMILES for 4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;3-methyl-4-[(4-methylpyrimidin-2-yl)methyl]aniline is Cc1ccnc(Cc2ccc(N)cc2C)n1.Cc1ccnc(Cc2ccc([N+](=O)[O-])cc2C)n1.
What is the InChIKey of 4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;3-methyl-4-[(4-methylpyrimidin-2-yl)methyl]aniline?
The InChIKey is SQXZQTBXLFQQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2.C13H15N3/c1-9-7-12(16(17)18)4-3-11(9)8-13-14-6-5-10(2)15-13;1-9-7-12(14)4-3-11(9)8-13-15-6-5-10(2)16-13/h3-7H,8H2,1-2H3;3-7H,8,14H2,1-2H3.
What are the key properties of 4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;3-methyl-4-[(4-methylpyrimidin-2-yl)methyl]aniline?
4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;3-methyl-4-[(4-methylpyrimidin-2-yl)methyl]aniline has a molecular weight of 456.55 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2-methyl-4-nitrophenyl)methyl]pyrimidine;3-methyl-4-[(4-methylpyrimidin-2-yl)methyl]aniline is sourced from PubChem (CID 160912191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).