2-N-benzyl-2-N-methyl-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine

C19H20N6O2 — CID 3540152

IUPAC2-N-benzyl-2-N-methyl-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCc1ccc(Nc2nc(N(C)Cc3ccccc3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N6O2/c1-13-8-10-15(11-9-13)21-18-16(25(26)27)17(20)22-19(23-18)24(2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H3,20,21,22,23)
InChIKeyHKLGWWUKUIVLJP-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.66
Rot. Bonds6

About 2-N-benzyl-2-N-methyl-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine

2-N-benzyl-2-N-methyl-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine (PubChem CID 3540152) has the molecular formula C19H20N6O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 2-N-benzyl-2-N-methyl-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-benzyl-2-N-methyl-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
PubChem CID3540152
Molecular FormulaC19H20N6O2
Molecular Weight364.41 g/mol
Exact Mass364.16
IUPAC Name2-N-benzyl-2-N-methyl-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
SMILESCc1ccc(Nc2nc(N(C)Cc3ccccc3)nc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C19H20N6O2/c1-13-8-10-15(11-9-13)21-18-16(25(26)27)17(20)22-19(23-18)24(2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H3,20,21,22,23)
InChIKeyHKLGWWUKUIVLJP-UHFFFAOYSA-N
XLogP3.66
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Methylbenzoprim
CID 72438
Ethylbenzoprim
CID 122668
N~2~-benzyl-6-methyl-N~4~-(4-methylphenyl)-2,4-pyrimidinediamine
CID 721060
6-Ethyl-5-(4-{[(4-nitrophenyl)methyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11337482
6-Ethyl-5-(4-{[(4-nitrophenyl)amino]methyl}phenyl)pyrimidine-2,4-diamine
CID 11646276
6-(2,3-Dihydroindol-1-yl)-5-nitropyrimidin-4-amine
CID 4438424
N-[2-(4-methylpiperazin-1-yl)quinazolin-4-yl]-N'-(4-nitrophenyl)ethane-1,2-diamine
CID 2955894
2-[[6-amino-2-(N-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3362367
6-(4-ethylpiperazin-1-yl)-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 3422288
2-[[6-Amino-2-(benzylamino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3426487
[4-Amino-5-nitro-6-(phenylamino)pyrimidin-2-yl]methylphenylamine
CID 3432411
2-[[6-Amino-2-(4-methylanilino)-5-nitropyrimidin-4-yl]amino]ethanol
CID 3607003

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-2-N-methyl-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-benzyl-2-N-methyl-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine (CID 3540152) is 2-N-benzyl-2-N-methyl-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-benzyl-2-N-methyl-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-benzyl-2-N-methyl-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine is Cc1ccc(Nc2nc(N(C)Cc3ccccc3)nc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of 2-N-benzyl-2-N-methyl-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine?
The InChIKey is HKLGWWUKUIVLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2/c1-13-8-10-15(11-9-13)21-18-16(25(26)27)17(20)22-19(23-18)24(2)12-14-6-4-3-5-7-14/h3-11H,12H2,1-2H3,(H3,20,21,22,23).
What are the key properties of 2-N-benzyl-2-N-methyl-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine?
2-N-benzyl-2-N-methyl-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine has a molecular weight of 364.41 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-2-N-methyl-4-N-(4-methylphenyl)-5-nitropyrimidine-2,4,6-triamine is sourced from PubChem (CID 3540152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).