N-[[5,6-dimethyl-4-(3-methyl-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine

C20H24N4O3S — CID 9340490

IUPACN-[[5,6-dimethyl-4-(3-methyl-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1nc(Oc2ccc([N+](=O)[O-])c(C)c2)c2c(C)c(C)sc2n1
InChIInChI=1S/C20H24N4O3S/c1-6-23(7-2)11-17-21-19(18-13(4)14(5)28-20(18)22-17)27-15-8-9-16(24(25)26)12(3)10-15/h8-10H,6-7,11H2,1-5H3
InChIKeyQRJWKRYAAKGTSA-UHFFFAOYSA-N
MW400.50 g/mol
LogP5.16
Rot. Bonds7

About N-[[5,6-dimethyl-4-(3-methyl-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine

N-[[5,6-dimethyl-4-(3-methyl-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine (PubChem CID 9340490) has the molecular formula C20H24N4O3S and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[[5,6-dimethyl-4-(3-methyl-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[[5,6-dimethyl-4-(3-methyl-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine
PubChem CID9340490
Molecular FormulaC20H24N4O3S
Molecular Weight400.50 g/mol
Exact Mass400.16
IUPAC NameN-[[5,6-dimethyl-4-(3-methyl-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine
SMILESCCN(CC)Cc1nc(Oc2ccc([N+](=O)[O-])c(C)c2)c2c(C)c(C)sc2n1
InChIInChI=1S/C20H24N4O3S/c1-6-23(7-2)11-17-21-19(18-13(4)14(5)28-20(18)22-17)27-15-8-9-16(24(25)26)12(3)10-15/h8-10H,6-7,11H2,1-5H3
InChIKeyQRJWKRYAAKGTSA-UHFFFAOYSA-N
XLogP5.16
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.50
LogP ≤ 55.16
H-Bond Donors ≤ 50
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'}

Analyze N-[[5,6-dimethyl-4-(3-methyl-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine with MolForge

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Related Compounds

2-ethyl-5-methyl-6-(3-methyl-4-nitrophenoxy)pyrimidin-4-amine
CID 80989485
diethyl-[[4-(4-formyl-2-nitrophenoxy)-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl]methyl]azanium
CID 9111830
5-chloro-N-methyl-4-(3-methyl-4-nitrophenoxy)pyrimidin-2-amine
CID 80871950
[5-methyl-6-(3-methyl-4-nitrophenoxy)pyrimidin-4-yl]hydrazine
CID 80920169
2,5,6-trimethyl-4-(3-methylphenoxy)thieno[2,3-d]pyrimidine
CID 9213194
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
3-(3-methyl-4-nitrophenoxy)pyridine
CID 19042898
4-ethyl-5-methyl-3-(3-methyl-4-nitrophenoxy)pyrazole-1-carboxamide
CID 91407459
N-ethyl-6-(3-methyl-4-nitrophenoxy)pyrazin-2-amine
CID 80870463
4-[[5,6-dimethyl-4-(3-methylphenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]morpholin-4-ium
CID 9213192
2-chloro-4-methoxy-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazine
CID 62858305
4-chloro-N-methyl-6-(3-methyl-4-nitrophenoxy)-1,3,5-triazin-2-amine
CID 80870763

Frequently Asked Questions

What is the IUPAC name of N-[[5,6-dimethyl-4-(3-methyl-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine?
The IUPAC name of N-[[5,6-dimethyl-4-(3-methyl-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine (CID 9340490) is N-[[5,6-dimethyl-4-(3-methyl-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine.
What is the SMILES notation for N-[[5,6-dimethyl-4-(3-methyl-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine?
The canonical SMILES for N-[[5,6-dimethyl-4-(3-methyl-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine is CCN(CC)Cc1nc(Oc2ccc([N+](=O)[O-])c(C)c2)c2c(C)c(C)sc2n1.
What is the InChIKey of N-[[5,6-dimethyl-4-(3-methyl-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine?
The InChIKey is QRJWKRYAAKGTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3S/c1-6-23(7-2)11-17-21-19(18-13(4)14(5)28-20(18)22-17)27-15-8-9-16(24(25)26)12(3)10-15/h8-10H,6-7,11H2,1-5H3.
What are the key properties of N-[[5,6-dimethyl-4-(3-methyl-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine?
N-[[5,6-dimethyl-4-(3-methyl-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine has a molecular weight of 400.50 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5,6-dimethyl-4-(3-methyl-4-nitrophenoxy)thieno[2,3-d]pyrimidin-2-yl]methyl]-N-ethylethanamine is sourced from PubChem (CID 9340490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).