6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine

C18H18N4O3S — CID 22539115

IUPAC6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
SMILESCc1ccc(Oc2ncnc(NCCc3cccs3)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C18H18N4O3S/c1-12-5-6-14(10-13(12)2)25-18-16(22(23)24)17(20-11-21-18)19-8-7-15-4-3-9-26-15/h3-6,9-11H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyCDCQWTJEBTUXDU-UHFFFAOYSA-N
MW370.43 g/mol
LogP4.51
Rot. Bonds7

About 6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine

6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine (PubChem CID 22539115) has the molecular formula C18H18N4O3S and a molecular weight of 370.43 g/mol. Its IUPAC name is 6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
PubChem CID22539115
Molecular FormulaC18H18N4O3S
Molecular Weight370.43 g/mol
Exact Mass370.11
IUPAC Name6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
SMILESCc1ccc(Oc2ncnc(NCCc3cccs3)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C18H18N4O3S/c1-12-5-6-14(10-13(12)2)25-18-16(22(23)24)17(20-11-21-18)19-8-7-15-4-3-9-26-15/h3-6,9-11H,7-8H2,1-2H3,(H,19,20,21)
InChIKeyCDCQWTJEBTUXDU-UHFFFAOYSA-N
XLogP4.51
TPSA90.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
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'}

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Related Compounds

6-(3,4-dimethylphenoxy)-5-nitro-N-(2-piperidin-1-ylethyl)pyrimidin-4-amine
CID 22526153
6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481419
6-(4-chloro-3-methylphenoxy)-4-N-(2-thiophen-2-ylethyl)pyrimidine-4,5-diamine
CID 19153260
N-ethyl-5-nitro-6-(thiophen-2-ylmethoxy)pyrimidin-4-amine
CID 80873175
6-(4-methylphenoxy)-5-nitro-N-(2-phenylethyl)pyrimidin-4-amine
CID 23490003
6-(3-methylphenoxy)-5-nitro-N-propylpyrimidin-4-amine
CID 80866607
4-N-butan-2-yl-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 22538944
4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 23480975
6-(4-bromo-3-methylphenoxy)-N-ethyl-5-nitropyrimidin-4-amine
CID 83135666
6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23480966
dimethyl 5-[[5-nitro-6-(2-thiophen-2-ylethylamino)pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 23486448
6-(4-methylphenoxy)-4-N-(2-thiophen-2-ylethyl)pyrimidine-4,5-diamine
CID 19152667

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine?
The IUPAC name of 6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine (CID 22539115) is 6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine?
The canonical SMILES for 6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine is Cc1ccc(Oc2ncnc(NCCc3cccs3)c2[N+](=O)[O-])cc1C.
What is the InChIKey of 6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine?
The InChIKey is CDCQWTJEBTUXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S/c1-12-5-6-14(10-13(12)2)25-18-16(22(23)24)17(20-11-21-18)19-8-7-15-4-3-9-26-15/h3-6,9-11H,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of 6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine?
6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine has a molecular weight of 370.43 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenoxy)-5-nitro-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine is sourced from PubChem (CID 22539115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).