2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine

C13H16N6O2 — CID 86806521

IUPAC2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESCN(C)c1ccccc1CNc1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C13H16N6O2/c1-18(2)10-6-4-3-5-9(10)7-15-13-16-8-11(19(20)21)12(14)17-13/h3-6,8H,7H2,1-2H3,(H3,14,15,16,17)
InChIKeySTTUGXJJSWRAQJ-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.65
Rot. Bonds5

About 2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine

2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 86806521) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID86806521
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESCN(C)c1ccccc1CNc1ncc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C13H16N6O2/c1-18(2)10-6-4-3-5-9(10)7-15-13-16-8-11(19(20)21)12(14)17-13/h3-6,8H,7H2,1-2H3,(H3,14,15,16,17)
InChIKeySTTUGXJJSWRAQJ-UHFFFAOYSA-N
XLogP1.65
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.65
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

2-N-[(2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 47158286
2-N-[(2-cyclobutyloxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133308770
2-N-(2-anilinopropyl)-5-nitropyrimidine-2,4-diamine
CID 133346872
2-N-[[4-methyl-2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 133347372
5-nitro-2-N-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 56762955
2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133292911
2-N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-5-nitropyrimidine-2,4-diamine
CID 133423053
2-N-[(3,5-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 143177853
2-N-(3-methylsulfanylpropyl)-5-nitropyrimidine-2,4-diamine
CID 133305075
5-nitro-2-N-[(1-phenylcyclopentyl)methyl]pyrimidine-2,4-diamine
CID 60501528
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine
CID 103111976

Frequently Asked Questions

What is the IUPAC name of 2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine (CID 86806521) is 2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine is CN(C)c1ccccc1CNc1ncc([N+](=O)[O-])c(N)n1.
What is the InChIKey of 2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is STTUGXJJSWRAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-18(2)10-6-4-3-5-9(10)7-15-13-16-8-11(19(20)21)12(14)17-13/h3-6,8H,7H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 288.31 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[2-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 86806521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).