6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine

C11H15N7O2 — CID 80809506

IUPAC6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine
SMILESCCNc1ncnc(NCCn2cccn2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N7O2/c1-2-12-10-9(18(19)20)11(15-8-14-10)13-5-7-17-6-3-4-16-17/h3-4,6,8H,2,5,7H2,1H3,(H2,12,13,14,15)
InChIKeyWKFGCPAJGCUEOV-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.13
Rot. Bonds7

About 6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine

6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine (PubChem CID 80809506) has the molecular formula C11H15N7O2 and a molecular weight of 277.29 g/mol. Its IUPAC name is 6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine
PubChem CID80809506
Molecular FormulaC11H15N7O2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine
SMILESCCNc1ncnc(NCCn2cccn2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N7O2/c1-2-12-10-9(18(19)20)11(15-8-14-10)13-5-7-17-6-3-4-16-17/h3-4,6,8H,2,5,7H2,1H3,(H2,12,13,14,15)
InChIKeyWKFGCPAJGCUEOV-UHFFFAOYSA-N
XLogP1.13
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.13
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

6-N-ethyl-5-propyl-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine
CID 80809334
3-nitro-N-(2-pyrazol-1-ylethyl)pyridin-2-amine
CID 61068526
6-N-ethyl-4-N-(1-methylpyrazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80850004
6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine
CID 113413154
3-bromo-4-methyl-5-nitro-N-(2-pyrazol-1-ylethyl)pyridin-2-amine
CID 104507865
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
4-N-(2-cyclopentylethyl)-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80791882
4-N-[(1-methylimidazol-2-yl)methyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80814642
N-ethyl-6-[(1-methylimidazol-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 79738662
6-N-methyl-3-nitro-2-N-(2-pyrazol-1-ylethyl)pyridine-2,6-diamine
CID 80808342
6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80841300
5-nitro-4-N,6-N-bis(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 11959076

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine (CID 80809506) is 6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine is CCNc1ncnc(NCCn2cccn2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine?
The InChIKey is WKFGCPAJGCUEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O2/c1-2-12-10-9(18(19)20)11(15-8-14-10)13-5-7-17-6-3-4-16-17/h3-4,6,8H,2,5,7H2,1H3,(H2,12,13,14,15).
What are the key properties of 6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine?
6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine has a molecular weight of 277.29 g/mol, XLogP of 1.13, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-5-nitro-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80809506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).