2-[3-[2-chloro-4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazolidin-1-yl]butanoic acid

C20H20Cl3N5O5 — CID 121468317

IUPAC2-[3-[2-chloro-4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazolidin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CCN(c2ccc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)cc2Cl)C1=O
InChIInChI=1S/C20H20Cl3N5O5/c1-2-13(19(31)32)27-5-6-28(20(27)33)14-4-3-11(9-12(14)21)26(7-8-29)18(30)15-16(22)24-10-25-17(15)23/h3-4,9-10,13,29H,2,5-8H2,1H3,(H,31,32)
InChIKeyXCCYKRLWRFGBCO-UHFFFAOYSA-N
MW516.77 g/mol
LogP3.18
Rot. Bonds8

About 2-[3-[2-chloro-4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazolidin-1-yl]butanoic acid

2-[3-[2-chloro-4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazolidin-1-yl]butanoic acid (PubChem CID 121468317) has the molecular formula C20H20Cl3N5O5 and a molecular weight of 516.77 g/mol. Its IUPAC name is 2-[3-[2-chloro-4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[3-[2-chloro-4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazolidin-1-yl]butanoic acid
PubChem CID121468317
Molecular FormulaC20H20Cl3N5O5
Molecular Weight516.77 g/mol
Exact Mass515.05
IUPAC Name2-[3-[2-chloro-4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazolidin-1-yl]butanoic acid
SMILESCCC(C(=O)O)N1CCN(c2ccc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)cc2Cl)C1=O
InChIInChI=1S/C20H20Cl3N5O5/c1-2-13(19(31)32)27-5-6-28(20(27)33)14-4-3-11(9-12(14)21)26(7-8-29)18(30)15-16(22)24-10-25-17(15)23/h3-4,9-10,13,29H,2,5-8H2,1H3,(H,31,32)
InChIKeyXCCYKRLWRFGBCO-UHFFFAOYSA-N
XLogP3.18
TPSA127.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.77
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-chloro-4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazolidin-1-yl]butanoic acid?
The IUPAC name of 2-[3-[2-chloro-4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazolidin-1-yl]butanoic acid (CID 121468317) is 2-[3-[2-chloro-4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazolidin-1-yl]butanoic acid.
What is the SMILES notation for 2-[3-[2-chloro-4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazolidin-1-yl]butanoic acid?
The canonical SMILES for 2-[3-[2-chloro-4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazolidin-1-yl]butanoic acid is CCC(C(=O)O)N1CCN(c2ccc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)cc2Cl)C1=O.
What is the InChIKey of 2-[3-[2-chloro-4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazolidin-1-yl]butanoic acid?
The InChIKey is XCCYKRLWRFGBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3N5O5/c1-2-13(19(31)32)27-5-6-28(20(27)33)14-4-3-11(9-12(14)21)26(7-8-29)18(30)15-16(22)24-10-25-17(15)23/h3-4,9-10,13,29H,2,5-8H2,1H3,(H,31,32).
What are the key properties of 2-[3-[2-chloro-4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazolidin-1-yl]butanoic acid?
2-[3-[2-chloro-4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazolidin-1-yl]butanoic acid has a molecular weight of 516.77 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-chloro-4-[(4,6-dichloropyrimidine-5-carbonyl)-(2-hydroxyethyl)amino]phenyl]-2-oxoimidazolidin-1-yl]butanoic acid is sourced from PubChem (CID 121468317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).