2-ethoxy-2-[4-[[6-ethyl-5-prop-2-enyl-2-(4H-thiopyran-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid

C24H27N3O3S — CID 143331869

IUPAC2-ethoxy-2-[4-[[6-ethyl-5-prop-2-enyl-2-(4H-thiopyran-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESC=CCc1c(CC)nc(C2=CCC=CS2)nc1Nc1ccc(C(OCC)C(=O)O)cc1
InChIInChI=1S/C24H27N3O3S/c1-4-9-18-19(5-2)26-23(20-10-7-8-15-31-20)27-22(18)25-17-13-11-16(12-14-17)21(24(28)29)30-6-3/h4,8,10-15,21H,1,5-7,9H2,2-3H3,(H,28,29)(H,25,26,27)
InChIKeyVPRNDDRATFDWOO-UHFFFAOYSA-N
MW437.57 g/mol
LogP5.66
Rot. Bonds10

About 2-ethoxy-2-[4-[[6-ethyl-5-prop-2-enyl-2-(4H-thiopyran-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid

2-ethoxy-2-[4-[[6-ethyl-5-prop-2-enyl-2-(4H-thiopyran-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 143331869) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-ethoxy-2-[4-[[6-ethyl-5-prop-2-enyl-2-(4H-thiopyran-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-ethoxy-2-[4-[[6-ethyl-5-prop-2-enyl-2-(4H-thiopyran-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID143331869
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name2-ethoxy-2-[4-[[6-ethyl-5-prop-2-enyl-2-(4H-thiopyran-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESC=CCc1c(CC)nc(C2=CCC=CS2)nc1Nc1ccc(C(OCC)C(=O)O)cc1
InChIInChI=1S/C24H27N3O3S/c1-4-9-18-19(5-2)26-23(20-10-7-8-15-31-20)27-22(18)25-17-13-11-16(12-14-17)21(24(28)29)30-6-3/h4,8,10-15,21H,1,5-7,9H2,2-3H3,(H,28,29)(H,25,26,27)
InChIKeyVPRNDDRATFDWOO-UHFFFAOYSA-N
XLogP5.66
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.57
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-[4-[[6-ethyl-5-prop-2-enyl-2-(4H-thiopyran-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-ethoxy-2-[4-[[6-ethyl-5-prop-2-enyl-2-(4H-thiopyran-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid (CID 143331869) is 2-ethoxy-2-[4-[[6-ethyl-5-prop-2-enyl-2-(4H-thiopyran-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-ethoxy-2-[4-[[6-ethyl-5-prop-2-enyl-2-(4H-thiopyran-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-ethoxy-2-[4-[[6-ethyl-5-prop-2-enyl-2-(4H-thiopyran-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid is C=CCc1c(CC)nc(C2=CCC=CS2)nc1Nc1ccc(C(OCC)C(=O)O)cc1.
What is the InChIKey of 2-ethoxy-2-[4-[[6-ethyl-5-prop-2-enyl-2-(4H-thiopyran-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is VPRNDDRATFDWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-4-9-18-19(5-2)26-23(20-10-7-8-15-31-20)27-22(18)25-17-13-11-16(12-14-17)21(24(28)29)30-6-3/h4,8,10-15,21H,1,5-7,9H2,2-3H3,(H,28,29)(H,25,26,27).
What are the key properties of 2-ethoxy-2-[4-[[6-ethyl-5-prop-2-enyl-2-(4H-thiopyran-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid?
2-ethoxy-2-[4-[[6-ethyl-5-prop-2-enyl-2-(4H-thiopyran-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 437.57 g/mol, XLogP of 5.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-[4-[[6-ethyl-5-prop-2-enyl-2-(4H-thiopyran-2-yl)pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 143331869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).