3-ethoxy-5-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

C25H25N3O4S — CID 135381249

IUPAC3-ethoxy-5-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)cc4ccccc4c3C)ncn2)sc1C(=O)O
InChIInChI=1S/C25H25N3O4S/c1-4-32-21-13-22(33-24(21)25(29)30)19-12-23(28-14-27-19)26-10-9-18-15(2)17-8-6-5-7-16(17)11-20(18)31-3/h5-8,11-14H,4,9-10H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyLLVHCXCMJZLBAP-UHFFFAOYSA-N
MW463.56 g/mol
LogP5.43
Rot. Bonds9

About 3-ethoxy-5-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid

3-ethoxy-5-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (PubChem CID 135381249) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is 3-ethoxy-5-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-ethoxy-5-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
PubChem CID135381249
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Name3-ethoxy-5-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid
SMILESCCOc1cc(-c2cc(NCCc3c(OC)cc4ccccc4c3C)ncn2)sc1C(=O)O
InChIInChI=1S/C25H25N3O4S/c1-4-32-21-13-22(33-24(21)25(29)30)19-12-23(28-14-27-19)26-10-9-18-15(2)17-8-6-5-7-16(17)11-20(18)31-3/h5-8,11-14H,4,9-10H2,1-3H3,(H,29,30)(H,26,27,28)
InChIKeyLLVHCXCMJZLBAP-UHFFFAOYSA-N
XLogP5.43
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-5-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The IUPAC name of 3-ethoxy-5-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid (CID 135381249) is 3-ethoxy-5-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-ethoxy-5-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-ethoxy-5-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is CCOc1cc(-c2cc(NCCc3c(OC)cc4ccccc4c3C)ncn2)sc1C(=O)O.
What is the InChIKey of 3-ethoxy-5-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
The InChIKey is LLVHCXCMJZLBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-4-32-21-13-22(33-24(21)25(29)30)19-12-23(28-14-27-19)26-10-9-18-15(2)17-8-6-5-7-16(17)11-20(18)31-3/h5-8,11-14H,4,9-10H2,1-3H3,(H,29,30)(H,26,27,28).
What are the key properties of 3-ethoxy-5-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid?
3-ethoxy-5-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid has a molecular weight of 463.56 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-5-[6-[2-(3-methoxy-1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 135381249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).