N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine

C11H12N4O2S — CID 113434398

IUPACN-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine
SMILESCCc1ccc(CNc2ncc([N+](=O)[O-])cn2)s1
InChIInChI=1S/C11H12N4O2S/c1-2-9-3-4-10(18-9)7-14-11-12-5-8(6-13-11)15(16)17/h3-6H,2,7H2,1H3,(H,12,13,14)
InChIKeyDCTWPGKTEUAKGK-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.62
Rot. Bonds5

About N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine

N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine (PubChem CID 113434398) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine
PubChem CID113434398
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC NameN-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine
SMILESCCc1ccc(CNc2ncc([N+](=O)[O-])cn2)s1
InChIInChI=1S/C11H12N4O2S/c1-2-9-3-4-10(18-9)7-14-11-12-5-8(6-13-11)15(16)17/h3-6H,2,7H2,1H3,(H,12,13,14)
InChIKeyDCTWPGKTEUAKGK-UHFFFAOYSA-N
XLogP2.62
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.62
H-Bond Donors ≤ 51
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'}

Analyze N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-ethylthiophen-2-yl)methyl]-5-iodopyrimidin-2-amine
CID 104840172
N-[(5-ethylthiophen-2-yl)methyl]-2-hydrazinyl-5-nitropyrimidin-4-amine
CID 106013089
5-nitro-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 61146262
6-N-[(5-ethylthiophen-2-yl)methyl]-4-nitropyridine-2,6-diamine
CID 106015252
N-[(5-ethylthiophen-2-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 60875792
2-chloro-N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyridine-3-carboxamide
CID 103803639
N-[(5-ethylthiophen-2-yl)methyl]-2-fluoro-6-nitroaniline
CID 81310881
N-[(5-ethylthiophen-2-yl)methyl]-2,4-difluoro-6-nitroaniline
CID 81309972
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 54883135
3-N-[(5-ethylthiophen-2-yl)methyl]-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 106015222
N-but-2-ynyl-5-nitropyrimidin-2-amine
CID 104626226
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine
CID 106010877

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine?
The IUPAC name of N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine (CID 113434398) is N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine is CCc1ccc(CNc2ncc([N+](=O)[O-])cn2)s1.
What is the InChIKey of N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine?
The InChIKey is DCTWPGKTEUAKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-2-9-3-4-10(18-9)7-14-11-12-5-8(6-13-11)15(16)17/h3-6H,2,7H2,1H3,(H,12,13,14).
What are the key properties of N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine?
N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine has a molecular weight of 264.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylthiophen-2-yl)methyl]-5-nitropyrimidin-2-amine is sourced from PubChem (CID 113434398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).