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

C30H27ClN4O4 — CID 91007376

IUPAC[4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)nc1N1CCCC1
InChIInChI=1S/C30H27ClN4O4/c1-20(36)38-27-28(31)33-26(34-29(27)35-17-5-6-18-35)19-21-9-13-23(14-10-21)32-30(37)22-11-15-25(16-12-22)39-24-7-3-2-4-8-24/h2-4,7-16H,5-6,17-19H2,1H3,(H,32,37)
InChIKeyIFHQTIYUPVFQBO-UHFFFAOYSA-N
MW543.02 g/mol
LogP6.29
Rot. Bonds8

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

[4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate (PubChem CID 91007376) has the molecular formula C30H27ClN4O4 and a molecular weight of 543.02 g/mol. Its IUPAC name is [4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
PubChem CID91007376
Molecular FormulaC30H27ClN4O4
Molecular Weight543.02 g/mol
Exact Mass542.17
IUPAC Name[4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)nc1N1CCCC1
InChIInChI=1S/C30H27ClN4O4/c1-20(36)38-27-28(31)33-26(34-29(27)35-17-5-6-18-35)19-21-9-13-23(14-10-21)32-30(37)22-11-15-25(16-12-22)39-24-7-3-2-4-8-24/h2-4,7-16H,5-6,17-19H2,1H3,(H,32,37)
InChIKeyIFHQTIYUPVFQBO-UHFFFAOYSA-N
XLogP6.29
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.02
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
The IUPAC name of [4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate (CID 91007376) is [4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate.
What is the SMILES notation for [4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
The canonical SMILES for [4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate is CC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(Oc4ccccc4)cc3)cc2)nc1N1CCCC1.
What is the InChIKey of [4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
The InChIKey is IFHQTIYUPVFQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClN4O4/c1-20(36)38-27-28(31)33-26(34-29(27)35-17-5-6-18-35)19-21-9-13-23(14-10-21)32-30(37)22-11-15-25(16-12-22)39-24-7-3-2-4-8-24/h2-4,7-16H,5-6,17-19H2,1H3,(H,32,37).
What are the key properties of [4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
[4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate has a molecular weight of 543.02 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[4-[(4-phenoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate is sourced from PubChem (CID 91007376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).