5-[6-[1-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-methoxy-N-methylthiophene-2-carboxamide

C21H23BrN4O3S — CID 174993984

IUPAC5-[6-[1-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-methoxy-N-methylthiophene-2-carboxamide
SMILESCCOc1cc(-c2cc(NC(C)c3ccc(Br)cc3)ncn2)sc1C(=O)N(C)OC
InChIInChI=1S/C21H23BrN4O3S/c1-5-29-17-11-18(30-20(17)21(27)26(3)28-4)16-10-19(24-12-23-16)25-13(2)14-6-8-15(22)9-7-14/h6-13H,5H2,1-4H3,(H,23,24,25)
InChIKeyPJDRTJPZLKOQEV-UHFFFAOYSA-N
MW491.41 g/mol
LogP5.17
Rot. Bonds8

About 5-[6-[1-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-methoxy-N-methylthiophene-2-carboxamide

5-[6-[1-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-methoxy-N-methylthiophene-2-carboxamide (PubChem CID 174993984) has the molecular formula C21H23BrN4O3S and a molecular weight of 491.41 g/mol. Its IUPAC name is 5-[6-[1-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-methoxy-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[6-[1-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-methoxy-N-methylthiophene-2-carboxamide
PubChem CID174993984
Molecular FormulaC21H23BrN4O3S
Molecular Weight491.41 g/mol
Exact Mass490.07
IUPAC Name5-[6-[1-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-methoxy-N-methylthiophene-2-carboxamide
SMILESCCOc1cc(-c2cc(NC(C)c3ccc(Br)cc3)ncn2)sc1C(=O)N(C)OC
InChIInChI=1S/C21H23BrN4O3S/c1-5-29-17-11-18(30-20(17)21(27)26(3)28-4)16-10-19(24-12-23-16)25-13(2)14-6-8-15(22)9-7-14/h6-13H,5H2,1-4H3,(H,23,24,25)
InChIKeyPJDRTJPZLKOQEV-UHFFFAOYSA-N
XLogP5.17
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.41
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[1-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-methoxy-N-methylthiophene-2-carboxamide?
The IUPAC name of 5-[6-[1-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-methoxy-N-methylthiophene-2-carboxamide (CID 174993984) is 5-[6-[1-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-methoxy-N-methylthiophene-2-carboxamide.
What is the SMILES notation for 5-[6-[1-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-methoxy-N-methylthiophene-2-carboxamide?
The canonical SMILES for 5-[6-[1-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-methoxy-N-methylthiophene-2-carboxamide is CCOc1cc(-c2cc(NC(C)c3ccc(Br)cc3)ncn2)sc1C(=O)N(C)OC.
What is the InChIKey of 5-[6-[1-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-methoxy-N-methylthiophene-2-carboxamide?
The InChIKey is PJDRTJPZLKOQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O3S/c1-5-29-17-11-18(30-20(17)21(27)26(3)28-4)16-10-19(24-12-23-16)25-13(2)14-6-8-15(22)9-7-14/h6-13H,5H2,1-4H3,(H,23,24,25).
What are the key properties of 5-[6-[1-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-methoxy-N-methylthiophene-2-carboxamide?
5-[6-[1-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-methoxy-N-methylthiophene-2-carboxamide has a molecular weight of 491.41 g/mol, XLogP of 5.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[1-(4-bromophenyl)ethylamino]pyrimidin-4-yl]-3-ethoxy-N-methoxy-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 174993984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).