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

C30H27ClN4O4 — CID 11168730

IUPAC2-[4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)nc1N1CCCC1
InChIInChI=1S/C30H27ClN4O4/c31-28-25(19-27(36)37)29(35-16-4-5-17-35)34-26(33-28)18-20-8-12-22(13-9-20)32-30(38)21-10-14-24(15-11-21)39-23-6-2-1-3-7-23/h1-3,6-15H,4-5,16-19H2,(H,32,38)(H,36,37)
InChIKeyRGPFGWBVFSTDOG-UHFFFAOYSA-N
MW543.02 g/mol
LogP5.99
Rot. Bonds9

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

2-[4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid (PubChem CID 11168730) has the molecular formula C30H27ClN4O4 and a molecular weight of 543.02 g/mol. Its IUPAC name is 2-[4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
PubChem CID11168730
Molecular FormulaC30H27ClN4O4
Molecular Weight543.02 g/mol
Exact Mass542.17
IUPAC Name2-[4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)nc1N1CCCC1
InChIInChI=1S/C30H27ClN4O4/c31-28-25(19-27(36)37)29(35-16-4-5-17-35)34-26(33-28)18-20-8-12-22(13-9-20)32-30(38)21-10-14-24(15-11-21)39-23-6-2-1-3-7-23/h1-3,6-15H,4-5,16-19H2,(H,32,38)(H,36,37)
InChIKeyRGPFGWBVFSTDOG-UHFFFAOYSA-N
XLogP5.99
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.02
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid (CID 11168730) is 2-[4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid is O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)nc1N1CCCC1.
What is the InChIKey of 2-[4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
The InChIKey is RGPFGWBVFSTDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O4/c31-28-25(19-27(36)37)29(35-16-4-5-17-35)34-26(33-28)18-20-8-12-22(13-9-20)32-30(38)21-10-14-24(15-11-21)39-23-6-2-1-3-7-23/h1-3,6-15H,4-5,16-19H2,(H,32,38)(H,36,37).
What are the key properties of 2-[4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid?
2-[4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid has a molecular weight of 543.02 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl]acetic acid is sourced from PubChem (CID 11168730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).