5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid

C19H21N3O4S — CID 67962835

IUPAC5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid
SMILESCOc1ccc(CCNc2cc(C3=CCC(C(=O)O)S3)nc(OC)n2)cc1
InChIInChI=1S/C19H21N3O4S/c1-25-13-5-3-12(4-6-13)9-10-20-17-11-14(21-19(22-17)26-2)15-7-8-16(27-15)18(23)24/h3-7,11,16H,8-10H2,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyCUFAJKYAXYTTEP-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.08
Rot. Bonds8

About 5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid

5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid (PubChem CID 67962835) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid
PubChem CID67962835
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid
SMILESCOc1ccc(CCNc2cc(C3=CCC(C(=O)O)S3)nc(OC)n2)cc1
InChIInChI=1S/C19H21N3O4S/c1-25-13-5-3-12(4-6-13)9-10-20-17-11-14(21-19(22-17)26-2)15-7-8-16(27-15)18(23)24/h3-7,11,16H,8-10H2,1-2H3,(H,23,24)(H,20,21,22)
InChIKeyCUFAJKYAXYTTEP-UHFFFAOYSA-N
XLogP3.08
TPSA93.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid?
The IUPAC name of 5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid (CID 67962835) is 5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid is COc1ccc(CCNc2cc(C3=CCC(C(=O)O)S3)nc(OC)n2)cc1.
What is the InChIKey of 5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid?
The InChIKey is CUFAJKYAXYTTEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-25-13-5-3-12(4-6-13)9-10-20-17-11-14(21-19(22-17)26-2)15-7-8-16(27-15)18(23)24/h3-7,11,16H,8-10H2,1-2H3,(H,23,24)(H,20,21,22).
What are the key properties of 5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid?
5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid has a molecular weight of 387.46 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-6-[2-(4-methoxyphenyl)ethylamino]pyrimidin-4-yl]-2,3-dihydrothiophene-2-carboxylic acid is sourced from PubChem (CID 67962835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).