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

C21H18N4O2S — CID 91964750

IUPAC2-benzyl-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(Nc3cccc([N+](=O)[O-])c3)nc(Cc3ccccc3)nc2s1
InChIInChI=1S/C21H18N4O2S/c1-2-17-13-18-20(22-15-9-6-10-16(12-15)25(26)27)23-19(24-21(18)28-17)11-14-7-4-3-5-8-14/h3-10,12-13H,2,11H2,1H3,(H,22,23,24)
InChIKeyCZRJEPVSLSPORB-UHFFFAOYSA-N
MW390.47 g/mol
LogP5.50
Rot. Bonds6

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

2-benzyl-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 91964750) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is 2-benzyl-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-benzyl-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID91964750
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name2-benzyl-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCc1cc2c(Nc3cccc([N+](=O)[O-])c3)nc(Cc3ccccc3)nc2s1
InChIInChI=1S/C21H18N4O2S/c1-2-17-13-18-20(22-15-9-6-10-16(12-15)25(26)27)23-19(24-21(18)28-17)11-14-7-4-3-5-8-14/h3-10,12-13H,2,11H2,1H3,(H,22,23,24)
InChIKeyCZRJEPVSLSPORB-UHFFFAOYSA-N
XLogP5.50
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 55.50
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 2-benzyl-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-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

4-[(2-benzyl-6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]phenol
CID 91964744
2-benzyl-N-(4-chlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
CID 91964737
2-benzyl-N-(3-chloro-2-methylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
CID 91964774
2-benzyl-N-(2,5-dimethylphenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
CID 91964785
2-benzyl-N-(2,5-dichlorophenyl)-6-ethylthieno[2,3-d]pyrimidin-4-amine
CID 91964768
2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 18460434
2-benzyl-6-ethyl-N-(furan-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 91964816
2-benzyl-6-ethyl-N-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 91964818
6-ethyl-N-methyl-2-[(4-methylphenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 63615784
[2-[(3-chlorophenyl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-yl]hydrazine
CID 63615804
4-[(2-benzyl-6-methylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 91964940
N-(3-chlorophenyl)-6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-amine
CID 16627283

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-benzyl-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine (CID 91964750) is 2-benzyl-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-benzyl-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-benzyl-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine is CCc1cc2c(Nc3cccc([N+](=O)[O-])c3)nc(Cc3ccccc3)nc2s1.
What is the InChIKey of 2-benzyl-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is CZRJEPVSLSPORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-2-17-13-18-20(22-15-9-6-10-16(12-15)25(26)27)23-19(24-21(18)28-17)11-14-7-4-3-5-8-14/h3-10,12-13H,2,11H2,1H3,(H,22,23,24).
What are the key properties of 2-benzyl-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine?
2-benzyl-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 390.47 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-ethyl-N-(3-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 91964750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).