6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine

C12H14N6O2 — CID 80772884

IUPAC6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
SMILESCCNc1ncnc(NCc2ccncc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O2/c1-2-14-11-10(18(19)20)12(17-8-16-11)15-7-9-3-5-13-6-4-9/h3-6,8H,2,7H2,1H3,(H2,14,15,16,17)
InChIKeyFHTVRNVUIAMMTR-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.82
Rot. Bonds6

About 6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine

6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine (PubChem CID 80772884) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
PubChem CID80772884
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
SMILESCCNc1ncnc(NCc2ccncc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O2/c1-2-14-11-10(18(19)20)12(17-8-16-11)15-7-9-3-5-13-6-4-9/h3-6,8H,2,7H2,1H3,(H2,14,15,16,17)
InChIKeyFHTVRNVUIAMMTR-UHFFFAOYSA-N
XLogP1.82
TPSA105.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.82
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

6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 82454654
6-N-[(4-methylphenyl)methyl]-5-nitro-4-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482023
4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487265
4-N-[(4-chlorophenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 22534610
4-N-tert-butyl-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23478760
N-benzyl-6-(2,2-dimethylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23488119
6-N-ethyl-4-N-(3-ethylpentan-3-yl)-5-nitropyrimidine-4,6-diamine
CID 80841300
N'-[6-[(4-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]pyridine-4-carbohydrazide
CID 22534909
4-N-[(4-methoxyphenyl)methyl]-6-N-[(4-methylphenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 23494657
6-N-[(4-fluorophenyl)methyl]-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481399
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
6-N-ethyl-4-N-(4-fluorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23487152

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine (CID 80772884) is 6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine is CCNc1ncnc(NCc2ccncc2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine?
The InChIKey is FHTVRNVUIAMMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c1-2-14-11-10(18(19)20)12(17-8-16-11)15-7-9-3-5-13-6-4-9/h3-6,8H,2,7H2,1H3,(H2,14,15,16,17).
What are the key properties of 6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine?
6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine has a molecular weight of 274.28 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-5-nitro-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80772884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).