6-ethyl-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

C17H18N4O2S — CID 96996408

IUPAC6-ethyl-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(N(C)[C@@H](C)c3cccc([N+](=O)[O-])c3)ncnc2s1
InChIInChI=1S/C17H18N4O2S/c1-4-14-9-15-16(18-10-19-17(15)24-14)20(3)11(2)12-6-5-7-13(8-12)21(22)23/h5-11H,4H2,1-3H3/t11-/m0/s1
InChIKeyZIRIBWAGRJZTFK-NSHDSACASA-N
MW342.42 g/mol
LogP4.36
Rot. Bonds5

About 6-ethyl-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine

6-ethyl-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 96996408) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 6-ethyl-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethyl-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID96996408
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name6-ethyl-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(N(C)[C@@H](C)c3cccc([N+](=O)[O-])c3)ncnc2s1
InChIInChI=1S/C17H18N4O2S/c1-4-14-9-15-16(18-10-19-17(15)24-14)20(3)11(2)12-6-5-7-13(8-12)21(22)23/h5-11H,4H2,1-3H3/t11-/m0/s1
InChIKeyZIRIBWAGRJZTFK-NSHDSACASA-N
XLogP4.36
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 54.36
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

2-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-1-(4-nitrophenyl)ethanol
CID 51112819
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189
N-[4-(aminomethyl)phenyl]-6-ethyl-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 62972022
(1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 95785853
N-(6-ethylthieno[2,3-d]pyrimidin-4-yl)-N,N',2-trimethylpropane-1,3-diamine
CID 106918086
2-methyl-1-(3-nitrophenyl)pentan-1-amine
CID 107886414
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-propylsulfonylpropanamide
CID 56789237
N,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
CID 51222342
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-ethyl-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine (CID 96996408) is 6-ethyl-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-ethyl-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-ethyl-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine is CCc1cc2c(N(C)[C@@H](C)c3cccc([N+](=O)[O-])c3)ncnc2s1.
What is the InChIKey of 6-ethyl-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is ZIRIBWAGRJZTFK-NSHDSACASA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-4-14-9-15-16(18-10-19-17(15)24-14)20(3)11(2)12-6-5-7-13(8-12)21(22)23/h5-11H,4H2,1-3H3/t11-/m0/s1.
What are the key properties of 6-ethyl-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine?
6-ethyl-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 342.42 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-N-methyl-N-[(1S)-1-(3-nitrophenyl)ethyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 96996408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).