[4-chloro-2-[[4-[(3-chloro-4-methoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate

C25H24Cl2N4O4 — CID 90955950

IUPAC[4-chloro-2-[[4-[(3-chloro-4-methoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
SMILESCOc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(OC(C)=O)c(N4CCCC4)n3)cc2)cc1Cl
InChIInChI=1S/C25H24Cl2N4O4/c1-15(32)35-22-23(27)29-21(30-24(22)31-11-3-4-12-31)13-16-5-8-18(9-6-16)28-25(33)17-7-10-20(34-2)19(26)14-17/h5-10,14H,3-4,11-13H2,1-2H3,(H,28,33)
InChIKeyKNAYDYBIRVCXOT-UHFFFAOYSA-N
MW515.40 g/mol
LogP5.16
Rot. Bonds7

About [4-chloro-2-[[4-[(3-chloro-4-methoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate

[4-chloro-2-[[4-[(3-chloro-4-methoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate (PubChem CID 90955950) has the molecular formula C25H24Cl2N4O4 and a molecular weight of 515.40 g/mol. Its IUPAC name is [4-chloro-2-[[4-[(3-chloro-4-methoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-chloro-2-[[4-[(3-chloro-4-methoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
PubChem CID90955950
Molecular FormulaC25H24Cl2N4O4
Molecular Weight515.40 g/mol
Exact Mass514.12
IUPAC Name[4-chloro-2-[[4-[(3-chloro-4-methoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate
SMILESCOc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(OC(C)=O)c(N4CCCC4)n3)cc2)cc1Cl
InChIInChI=1S/C25H24Cl2N4O4/c1-15(32)35-22-23(27)29-21(30-24(22)31-11-3-4-12-31)13-16-5-8-18(9-6-16)28-25(33)17-7-10-20(34-2)19(26)14-17/h5-10,14H,3-4,11-13H2,1-2H3,(H,28,33)
InChIKeyKNAYDYBIRVCXOT-UHFFFAOYSA-N
XLogP5.16
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.40
LogP ≤ 55.16
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-[(3-chloro-4-methoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
The IUPAC name of [4-chloro-2-[[4-[(3-chloro-4-methoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate (CID 90955950) is [4-chloro-2-[[4-[(3-chloro-4-methoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate.
What is the SMILES notation for [4-chloro-2-[[4-[(3-chloro-4-methoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
The canonical SMILES for [4-chloro-2-[[4-[(3-chloro-4-methoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate is COc1ccc(C(=O)Nc2ccc(Cc3nc(Cl)c(OC(C)=O)c(N4CCCC4)n3)cc2)cc1Cl.
What is the InChIKey of [4-chloro-2-[[4-[(3-chloro-4-methoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
The InChIKey is KNAYDYBIRVCXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O4/c1-15(32)35-22-23(27)29-21(30-24(22)31-11-3-4-12-31)13-16-5-8-18(9-6-16)28-25(33)17-7-10-20(34-2)19(26)14-17/h5-10,14H,3-4,11-13H2,1-2H3,(H,28,33).
What are the key properties of [4-chloro-2-[[4-[(3-chloro-4-methoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate?
[4-chloro-2-[[4-[(3-chloro-4-methoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate has a molecular weight of 515.40 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[4-[(3-chloro-4-methoxybenzoyl)amino]phenyl]methyl]-6-pyrrolidin-1-ylpyrimidin-5-yl] acetate is sourced from PubChem (CID 90955950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).