2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid

C23H20Cl2N4O3 — CID 66911929

IUPAC2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid
SMILESCN(c1ccc(C=CCC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1)c1ncccn1
InChIInChI=1S/C23H20Cl2N4O3/c1-29(23-26-13-4-14-27-23)16-11-9-15(10-12-16)5-2-8-19(22(31)32)28-21(30)20-17(24)6-3-7-18(20)25/h2-7,9-14,19H,8H2,1H3,(H,28,30)(H,31,32)
InChIKeyZKQVWGWBOWLLFL-UHFFFAOYSA-N
MW471.34 g/mol
LogP4.84
Rot. Bonds8

About 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid

2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid (PubChem CID 66911929) has the molecular formula C23H20Cl2N4O3 and a molecular weight of 471.34 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid.

Molecular Properties

Compound Name2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid
PubChem CID66911929
Molecular FormulaC23H20Cl2N4O3
Molecular Weight471.34 g/mol
Exact Mass470.09
IUPAC Name2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid
SMILESCN(c1ccc(C=CCC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1)c1ncccn1
InChIInChI=1S/C23H20Cl2N4O3/c1-29(23-26-13-4-14-27-23)16-11-9-15(10-12-16)5-2-8-19(22(31)32)28-21(30)20-17(24)6-3-7-18(20)25/h2-7,9-14,19H,8H2,1H3,(H,28,30)(H,31,32)
InChIKeyZKQVWGWBOWLLFL-UHFFFAOYSA-N
XLogP4.84
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid?
The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid (CID 66911929) is 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid.
What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid?
The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid is CN(c1ccc(C=CCC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1)c1ncccn1.
What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid?
The InChIKey is ZKQVWGWBOWLLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N4O3/c1-29(23-26-13-4-14-27-23)16-11-9-15(10-12-16)5-2-8-19(22(31)32)28-21(30)20-17(24)6-3-7-18(20)25/h2-7,9-14,19H,8H2,1H3,(H,28,30)(H,31,32).
What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid?
2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid has a molecular weight of 471.34 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorobenzoyl)amino]-5-[4-[methyl(pyrimidin-2-yl)amino]phenyl]pent-4-enoic acid is sourced from PubChem (CID 66911929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).