3-[[4-(4-cyclohexa-2,4-dien-1-yloxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]-2,2-dimethylpropanoic acid

C24H24N4O3S — CID 174179545

IUPAC3-[[4-(4-cyclohexa-2,4-dien-1-yloxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1nc(-c2ccc(OC3C=CC=CC3)cc2)c(-c2cncnc2)s1)C(=O)O
InChIInChI=1S/C24H24N4O3S/c1-24(2,22(29)30)14-27-23-28-20(21(32-23)17-12-25-15-26-13-17)16-8-10-19(11-9-16)31-18-6-4-3-5-7-18/h3-6,8-13,15,18H,7,14H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyKZJLXNCQKACGAP-UHFFFAOYSA-N
MW448.55 g/mol
LogP5.05
Rot. Bonds8

About 3-[[4-(4-cyclohexa-2,4-dien-1-yloxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]-2,2-dimethylpropanoic acid

3-[[4-(4-cyclohexa-2,4-dien-1-yloxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]-2,2-dimethylpropanoic acid (PubChem CID 174179545) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[[4-(4-cyclohexa-2,4-dien-1-yloxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[4-(4-cyclohexa-2,4-dien-1-yloxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]-2,2-dimethylpropanoic acid
PubChem CID174179545
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name3-[[4-(4-cyclohexa-2,4-dien-1-yloxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNc1nc(-c2ccc(OC3C=CC=CC3)cc2)c(-c2cncnc2)s1)C(=O)O
InChIInChI=1S/C24H24N4O3S/c1-24(2,22(29)30)14-27-23-28-20(21(32-23)17-12-25-15-26-13-17)16-8-10-19(11-9-16)31-18-6-4-3-5-7-18/h3-6,8-13,15,18H,7,14H2,1-2H3,(H,27,28)(H,29,30)
InChIKeyKZJLXNCQKACGAP-UHFFFAOYSA-N
XLogP5.05
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(4-cyclohexa-2,4-dien-1-yloxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]-2,2-dimethylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-cyclohexa-2,4-dien-1-yloxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[4-(4-cyclohexa-2,4-dien-1-yloxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]-2,2-dimethylpropanoic acid (CID 174179545) is 3-[[4-(4-cyclohexa-2,4-dien-1-yloxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[4-(4-cyclohexa-2,4-dien-1-yloxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[4-(4-cyclohexa-2,4-dien-1-yloxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]-2,2-dimethylpropanoic acid is CC(C)(CNc1nc(-c2ccc(OC3C=CC=CC3)cc2)c(-c2cncnc2)s1)C(=O)O.
What is the InChIKey of 3-[[4-(4-cyclohexa-2,4-dien-1-yloxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is KZJLXNCQKACGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-24(2,22(29)30)14-27-23-28-20(21(32-23)17-12-25-15-26-13-17)16-8-10-19(11-9-16)31-18-6-4-3-5-7-18/h3-6,8-13,15,18H,7,14H2,1-2H3,(H,27,28)(H,29,30).
What are the key properties of 3-[[4-(4-cyclohexa-2,4-dien-1-yloxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]-2,2-dimethylpropanoic acid?
3-[[4-(4-cyclohexa-2,4-dien-1-yloxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 448.55 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-cyclohexa-2,4-dien-1-yloxyphenyl)-5-pyrimidin-5-yl-1,3-thiazol-2-yl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 174179545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).