6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine

C11H13ClN6O2 — CID 115991394

IUPAC6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine
SMILESCCc1nn(C)cc1CNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN6O2/c1-3-8-7(5-17(2)16-8)4-13-11-9(18(19)20)10(12)14-6-15-11/h5-6H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyWYHFDGKZNQZJQE-UHFFFAOYSA-N
MW296.72 g/mol
LogP1.95
Rot. Bonds5

About 6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine

6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine (PubChem CID 115991394) has the molecular formula C11H13ClN6O2 and a molecular weight of 296.72 g/mol. Its IUPAC name is 6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine
PubChem CID115991394
Molecular FormulaC11H13ClN6O2
Molecular Weight296.72 g/mol
Exact Mass296.08
IUPAC Name6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine
SMILESCCc1nn(C)cc1CNc1ncnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN6O2/c1-3-8-7(5-17(2)16-8)4-13-11-9(18(19)20)10(12)14-6-15-11/h5-6H,3-4H2,1-2H3,(H,13,14,15)
InChIKeyWYHFDGKZNQZJQE-UHFFFAOYSA-N
XLogP1.95
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.72
LogP ≤ 51.95
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-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridin-2-amine
CID 112549966
4-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 112672278
2-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 115991825
6-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-ethylpyrimidin-4-amine
CID 112671803
1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-one
CID 154151713
5-bromo-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]pyrimidin-4-amine
CID 112549960
6-chloro-5-nitro-N-[2-(triazol-1-yl)ethyl]pyrimidin-4-amine
CID 113413154
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-fluoro-4-nitroaniline
CID 115989797
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133444905
(2R)-1-[(6-chloro-5-nitropyrimidin-4-yl)amino]propan-2-ol
CID 141342242
6-chloro-N-(2-methyl-3-methylsulfanylpropyl)-5-nitropyrimidin-4-amine
CID 63959675
6-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 79238315

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine (CID 115991394) is 6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine is CCc1nn(C)cc1CNc1ncnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine?
The InChIKey is WYHFDGKZNQZJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN6O2/c1-3-8-7(5-17(2)16-8)4-13-11-9(18(19)20)10(12)14-6-15-11/h5-6H,3-4H2,1-2H3,(H,13,14,15).
What are the key properties of 6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine?
6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine has a molecular weight of 296.72 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 115991394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).