6-N-ethyl-4-N-(1-methylpyrazol-3-yl)-5-nitropyrimidine-4,6-diamine

C10H13N7O2 — CID 80850004

IUPAC6-N-ethyl-4-N-(1-methylpyrazol-3-yl)-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(Nc2ccn(C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N7O2/c1-3-11-9-8(17(18)19)10(13-6-12-9)14-7-4-5-16(2)15-7/h4-6H,3H2,1-2H3,(H2,11,12,13,14,15)
InChIKeyWLCNTGJXMRNQAC-UHFFFAOYSA-N
MW263.26 g/mol
LogP1.29
Rot. Bonds5

About 6-N-ethyl-4-N-(1-methylpyrazol-3-yl)-5-nitropyrimidine-4,6-diamine

6-N-ethyl-4-N-(1-methylpyrazol-3-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 80850004) has the molecular formula C10H13N7O2 and a molecular weight of 263.26 g/mol. Its IUPAC name is 6-N-ethyl-4-N-(1-methylpyrazol-3-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-4-N-(1-methylpyrazol-3-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID80850004
Molecular FormulaC10H13N7O2
Molecular Weight263.26 g/mol
Exact Mass263.11
IUPAC Name6-N-ethyl-4-N-(1-methylpyrazol-3-yl)-5-nitropyrimidine-4,6-diamine
SMILESCCNc1ncnc(Nc2ccn(C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C10H13N7O2/c1-3-11-9-8(17(18)19)10(13-6-12-9)14-7-4-5-16(2)15-7/h4-6H,3H2,1-2H3,(H2,11,12,13,14,15)
InChIKeyWLCNTGJXMRNQAC-UHFFFAOYSA-N
XLogP1.29
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.26
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-methyl-N-(1-methylpyrazol-3-yl)-3-nitropyridin-2-amine
CID 79778692
6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine
CID 80809506
N-(1-ethylpyrazol-3-yl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 114250765
4-N-(2,5-dimethylphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23485626
6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487152
4-[[6-(ethylamino)-5-nitropyrimidin-4-yl]amino]benzonitrile
CID 80737935
6-N-ethyl-4-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23487153
N-(1-methylpyrazol-3-yl)-6-nitroquinazolin-4-amine
CID 79781354
4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 82875706
4-N-(2-ethoxyphenyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487241
6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80841300
6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 80772884

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-4-N-(1-methylpyrazol-3-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-4-N-(1-methylpyrazol-3-yl)-5-nitropyrimidine-4,6-diamine (CID 80850004) is 6-N-ethyl-4-N-(1-methylpyrazol-3-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-4-N-(1-methylpyrazol-3-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-4-N-(1-methylpyrazol-3-yl)-5-nitropyrimidine-4,6-diamine is CCNc1ncnc(Nc2ccn(C)n2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-ethyl-4-N-(1-methylpyrazol-3-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is WLCNTGJXMRNQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O2/c1-3-11-9-8(17(18)19)10(13-6-12-9)14-7-4-5-16(2)15-7/h4-6H,3H2,1-2H3,(H2,11,12,13,14,15).
What are the key properties of 6-N-ethyl-4-N-(1-methylpyrazol-3-yl)-5-nitropyrimidine-4,6-diamine?
6-N-ethyl-4-N-(1-methylpyrazol-3-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 263.26 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-4-N-(1-methylpyrazol-3-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80850004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).