N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine

C17H18N6O2 — CID 133467618

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine
SMILESCc1nn(Cc2ccccc2)c(C)c1CNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C17H18N6O2/c1-12-16(10-20-17-18-8-15(9-19-17)23(24)25)13(2)22(21-12)11-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,18,19,20)
InChIKeyOECVLIZKZKZSRI-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.86
Rot. Bonds6

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine (PubChem CID 133467618) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine
PubChem CID133467618
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine
SMILESCc1nn(Cc2ccccc2)c(C)c1CNc1ncc([N+](=O)[O-])cn1
InChIInChI=1S/C17H18N6O2/c1-12-16(10-20-17-18-8-15(9-19-17)23(24)25)13(2)22(21-12)11-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,18,19,20)
InChIKeyOECVLIZKZKZSRI-UHFFFAOYSA-N
XLogP2.86
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
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

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-nitrobenzenesulfonamide
CID 26540843
1-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(3-nitrophenyl)urea
CID 27870291
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-methyl-3-nitrobenzamide
CID 17499102
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-[4-methyl-4-(4-nitrophenyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 55463967
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
1-benzyl-3,5-dimethyl-4-(3-nitrophenyl)pyrazole
CID 1322728
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120969286
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-amine
CID 35417774
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
5-nitro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pyridin-2-amine
CID 78990691
3,4,5-trimethyl-1-[(4-nitrophenyl)methyl]pyrazole
CID 174704282

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine (CID 133467618) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine is Cc1nn(Cc2ccccc2)c(C)c1CNc1ncc([N+](=O)[O-])cn1.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine?
The InChIKey is OECVLIZKZKZSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-12-16(10-20-17-18-8-15(9-19-17)23(24)25)13(2)22(21-12)11-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,18,19,20).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine has a molecular weight of 338.37 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine is sourced from PubChem (CID 133467618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).