N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine

C14H16N4O3 — CID 23478068

IUPACN-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
SMILESCCOc1ncnc(N(C)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-3-21-14-12(18(19)20)13(15-10-16-14)17(2)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyOASXRHCBIAMLDS-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.42
Rot. Bonds6

About N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine

N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine (PubChem CID 23478068) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
PubChem CID23478068
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC NameN-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine
SMILESCCOc1ncnc(N(C)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H16N4O3/c1-3-21-14-12(18(19)20)13(15-10-16-14)17(2)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKeyOASXRHCBIAMLDS-UHFFFAOYSA-N
XLogP2.42
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-benzyl-N-methyl-5-nitro-6-(4-propan-2-ylphenoxy)pyrimidin-4-amine
CID 23477946
6-N-benzyl-4-N-ethyl-6-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23477888
N-benzyl-6-(4-chloro-3-methylphenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 23478082
N-benzyl-N-methyl-6-(2-methylquinolin-8-yl)oxy-5-nitropyrimidin-4-amine
CID 23477965
6-ethoxy-N,N-diethyl-5-nitropyrimidin-4-amine
CID 23488783
4-N-benzyl-6-N-(4-ethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477908
4-N-benzyl-4-N-methyl-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23477932
6-ethoxy-N-ethyl-N-naphthalen-1-yl-5-nitropyrimidin-4-amine
CID 23484492
4-N-benzyl-4-N-methyl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 23478125
4-N-benzyl-6-N-(2,5-dimethylphenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23477921
4-[[6-[benzyl(methyl)amino]-5-nitropyrimidin-4-yl]amino]-N,N-diethylbenzenesulfonamide
CID 23477989
4-N-benzyl-6-N-(2,5-dichlorophenyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23478001

Frequently Asked Questions

What is the IUPAC name of N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine?
The IUPAC name of N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine (CID 23478068) is N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine?
The canonical SMILES for N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine is CCOc1ncnc(N(C)Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine?
The InChIKey is OASXRHCBIAMLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-21-14-12(18(19)20)13(15-10-16-14)17(2)9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3.
What are the key properties of N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine?
N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine has a molecular weight of 288.31 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-ethoxy-N-methyl-5-nitropyrimidin-4-amine is sourced from PubChem (CID 23478068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).