N-(1-methylpyrazol-4-yl)-4-[(1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine

C13H14N8O2 — CID 159896045

IUPACN-(1-methylpyrazol-4-yl)-4-[(1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine
SMILESCn1cc(Cc2nc(Nc3cnn(C)c3)ncc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H14N8O2/c1-19-7-9(4-15-19)3-11-12(21(22)23)6-14-13(18-11)17-10-5-16-20(2)8-10/h4-8H,3H2,1-2H3,(H,14,17,18)
InChIKeyXYWCFTBPCNUQNQ-UHFFFAOYSA-N
MW314.31 g/mol
LogP1.19
Rot. Bonds5

About N-(1-methylpyrazol-4-yl)-4-[(1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine

N-(1-methylpyrazol-4-yl)-4-[(1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine (PubChem CID 159896045) has the molecular formula C13H14N8O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is N-(1-methylpyrazol-4-yl)-4-[(1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-(1-methylpyrazol-4-yl)-4-[(1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine
PubChem CID159896045
Molecular FormulaC13H14N8O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC NameN-(1-methylpyrazol-4-yl)-4-[(1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine
SMILESCn1cc(Cc2nc(Nc3cnn(C)c3)ncc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H14N8O2/c1-19-7-9(4-15-19)3-11-12(21(22)23)6-14-13(18-11)17-10-5-16-20(2)8-10/h4-8H,3H2,1-2H3,(H,14,17,18)
InChIKeyXYWCFTBPCNUQNQ-UHFFFAOYSA-N
XLogP1.19
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

1-N-(1-methylpyrazol-4-yl)-4-nitrobenzene-1,3-diamine
CID 106748992
2-[(1-methylpyrazol-4-yl)amino]pyrimidine-5-carbaldehyde
CID 165142431
1-methyl-N-(3-methyl-4-nitrophenyl)pyrazol-4-amine
CID 43543829
6-bromo-N-(1-methylpyrazol-4-yl)quinazolin-2-amine
CID 155777536
5-fluoro-2-N-(1-methylpyrazol-4-yl)-4-N-(3-nitrophenyl)pyrimidine-2,4-diamine
CID 170777288
N-(1-methylpyrazol-4-yl)-4-(7-nitro-1H-indazol-4-yl)pyrimidin-2-amine
CID 151960932
5-bromo-4-(2-fluoro-5-nitrophenoxy)-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 163281533
6-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80816559
5-methyl-N-(1-methylpyrazol-4-yl)-4-trimethylstannylpyrimidin-2-amine
CID 170573572
2-N-(1-methylpyrazol-4-yl)-1,3,5-triazine-2,4-diamine
CID 130532664
N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine
CID 60881810
6-hydrazinyl-N-(1-methylpyrazol-4-yl)-5-nitropyrimidin-4-amine
CID 80930058

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrazol-4-yl)-4-[(1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine?
The IUPAC name of N-(1-methylpyrazol-4-yl)-4-[(1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine (CID 159896045) is N-(1-methylpyrazol-4-yl)-4-[(1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-(1-methylpyrazol-4-yl)-4-[(1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine?
The canonical SMILES for N-(1-methylpyrazol-4-yl)-4-[(1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine is Cn1cc(Cc2nc(Nc3cnn(C)c3)ncc2[N+](=O)[O-])cn1.
What is the InChIKey of N-(1-methylpyrazol-4-yl)-4-[(1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine?
The InChIKey is XYWCFTBPCNUQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N8O2/c1-19-7-9(4-15-19)3-11-12(21(22)23)6-14-13(18-11)17-10-5-16-20(2)8-10/h4-8H,3H2,1-2H3,(H,14,17,18).
What are the key properties of N-(1-methylpyrazol-4-yl)-4-[(1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine?
N-(1-methylpyrazol-4-yl)-4-[(1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine has a molecular weight of 314.31 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-4-yl)-4-[(1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-2-amine is sourced from PubChem (CID 159896045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).