4-[[5,6-diethyl-2-(furan-3-yl)pyrimidin-4-yl]amino]cyclohexa-2,4-diene-1-carboxylic acid;ethane

C21H27N3O3 — CID 143331897

IUPAC4-[[5,6-diethyl-2-(furan-3-yl)pyrimidin-4-yl]amino]cyclohexa-2,4-diene-1-carboxylic acid;ethane
SMILESCC.CCc1nc(-c2ccoc2)nc(NC2=CCC(C(=O)O)C=C2)c1CC
InChIInChI=1S/C19H21N3O3.C2H6/c1-3-15-16(4-2)21-17(13-9-10-25-11-13)22-18(15)20-14-7-5-12(6-8-14)19(23)24;1-2/h5,7-12H,3-4,6H2,1-2H3,(H,23,24)(H,20,21,22);1-2H3
InChIKeySISTYPYSGWLXNA-UHFFFAOYSA-N
MW369.47 g/mol
LogP4.84
Rot. Bonds6

About 4-[[5,6-diethyl-2-(furan-3-yl)pyrimidin-4-yl]amino]cyclohexa-2,4-diene-1-carboxylic acid;ethane

4-[[5,6-diethyl-2-(furan-3-yl)pyrimidin-4-yl]amino]cyclohexa-2,4-diene-1-carboxylic acid;ethane (PubChem CID 143331897) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is 4-[[5,6-diethyl-2-(furan-3-yl)pyrimidin-4-yl]amino]cyclohexa-2,4-diene-1-carboxylic acid;ethane.

Molecular Properties

Compound Name4-[[5,6-diethyl-2-(furan-3-yl)pyrimidin-4-yl]amino]cyclohexa-2,4-diene-1-carboxylic acid;ethane
PubChem CID143331897
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Name4-[[5,6-diethyl-2-(furan-3-yl)pyrimidin-4-yl]amino]cyclohexa-2,4-diene-1-carboxylic acid;ethane
SMILESCC.CCc1nc(-c2ccoc2)nc(NC2=CCC(C(=O)O)C=C2)c1CC
InChIInChI=1S/C19H21N3O3.C2H6/c1-3-15-16(4-2)21-17(13-9-10-25-11-13)22-18(15)20-14-7-5-12(6-8-14)19(23)24;1-2/h5,7-12H,3-4,6H2,1-2H3,(H,23,24)(H,20,21,22);1-2H3
InChIKeySISTYPYSGWLXNA-UHFFFAOYSA-N
XLogP4.84
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5,6-diethyl-2-(furan-3-yl)pyrimidin-4-yl]amino]cyclohexa-2,4-diene-1-carboxylic acid;ethane?
The IUPAC name of 4-[[5,6-diethyl-2-(furan-3-yl)pyrimidin-4-yl]amino]cyclohexa-2,4-diene-1-carboxylic acid;ethane (CID 143331897) is 4-[[5,6-diethyl-2-(furan-3-yl)pyrimidin-4-yl]amino]cyclohexa-2,4-diene-1-carboxylic acid;ethane.
What is the SMILES notation for 4-[[5,6-diethyl-2-(furan-3-yl)pyrimidin-4-yl]amino]cyclohexa-2,4-diene-1-carboxylic acid;ethane?
The canonical SMILES for 4-[[5,6-diethyl-2-(furan-3-yl)pyrimidin-4-yl]amino]cyclohexa-2,4-diene-1-carboxylic acid;ethane is CC.CCc1nc(-c2ccoc2)nc(NC2=CCC(C(=O)O)C=C2)c1CC.
What is the InChIKey of 4-[[5,6-diethyl-2-(furan-3-yl)pyrimidin-4-yl]amino]cyclohexa-2,4-diene-1-carboxylic acid;ethane?
The InChIKey is SISTYPYSGWLXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3.C2H6/c1-3-15-16(4-2)21-17(13-9-10-25-11-13)22-18(15)20-14-7-5-12(6-8-14)19(23)24;1-2/h5,7-12H,3-4,6H2,1-2H3,(H,23,24)(H,20,21,22);1-2H3.
What are the key properties of 4-[[5,6-diethyl-2-(furan-3-yl)pyrimidin-4-yl]amino]cyclohexa-2,4-diene-1-carboxylic acid;ethane?
4-[[5,6-diethyl-2-(furan-3-yl)pyrimidin-4-yl]amino]cyclohexa-2,4-diene-1-carboxylic acid;ethane has a molecular weight of 369.47 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5,6-diethyl-2-(furan-3-yl)pyrimidin-4-yl]amino]cyclohexa-2,4-diene-1-carboxylic acid;ethane is sourced from PubChem (CID 143331897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).