2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid

C24H22Cl2N4O3 — CID 59514484

IUPAC2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc1N1CCCC1
InChIInChI=1S/C24H22Cl2N4O3/c25-17-7-5-16(6-8-17)24(33)27-18-9-3-15(4-10-18)13-20-28-22(26)19(14-21(31)32)23(29-20)30-11-1-2-12-30/h3-10H,1-2,11-14H2,(H,27,33)(H,31,32)
InChIKeyWXARHGJSLJJRPG-UHFFFAOYSA-N
MW485.37 g/mol
LogP4.85
Rot. Bonds7

About 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid

2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid (PubChem CID 59514484) has the molecular formula C24H22Cl2N4O3 and a molecular weight of 485.37 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
PubChem CID59514484
Molecular FormulaC24H22Cl2N4O3
Molecular Weight485.37 g/mol
Exact Mass484.11
IUPAC Name2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc1N1CCCC1
InChIInChI=1S/C24H22Cl2N4O3/c25-17-7-5-16(6-8-17)24(33)27-18-9-3-15(4-10-18)13-20-28-22(26)19(14-21(31)32)23(29-20)30-11-1-2-12-30/h3-10H,1-2,11-14H2,(H,27,33)(H,31,32)
InChIKeyWXARHGJSLJJRPG-UHFFFAOYSA-N
XLogP4.85
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid (CID 59514484) is 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid is O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)nc1N1CCCC1.
What is the InChIKey of 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The InChIKey is WXARHGJSLJJRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N4O3/c25-17-7-5-16(6-8-17)24(33)27-18-9-3-15(4-10-18)13-20-28-22(26)19(14-21(31)32)23(29-20)30-11-1-2-12-30/h3-10H,1-2,11-14H2,(H,27,33)(H,31,32).
What are the key properties of 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid has a molecular weight of 485.37 g/mol, XLogP of 4.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid is sourced from PubChem (CID 59514484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).