[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate

C22H19ClF2N4O3 — CID 91442731

IUPAC[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2)nc1N(C)C
InChIInChI=1S/C22H19ClF2N4O3/c1-12(30)32-19-20(23)27-18(28-21(19)29(2)3)10-13-4-7-15(8-5-13)26-22(31)14-6-9-16(24)17(25)11-14/h4-9,11H,10H2,1-3H3,(H,26,31)
InChIKeySANADJPBZCQQKO-UHFFFAOYSA-N
MW460.87 g/mol
LogP4.24
Rot. Bonds6

About [4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate

[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate (PubChem CID 91442731) has the molecular formula C22H19ClF2N4O3 and a molecular weight of 460.87 g/mol. Its IUPAC name is [4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate
PubChem CID91442731
Molecular FormulaC22H19ClF2N4O3
Molecular Weight460.87 g/mol
Exact Mass460.11
IUPAC Name[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2)nc1N(C)C
InChIInChI=1S/C22H19ClF2N4O3/c1-12(30)32-19-20(23)27-18(28-21(19)29(2)3)10-13-4-7-15(8-5-13)26-22(31)14-6-9-16(24)17(25)11-14/h4-9,11H,10H2,1-3H3,(H,26,31)
InChIKeySANADJPBZCQQKO-UHFFFAOYSA-N
XLogP4.24
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.87
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate?
The IUPAC name of [4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate (CID 91442731) is [4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate.
What is the SMILES notation for [4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate?
The canonical SMILES for [4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate is CC(=O)Oc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(F)c(F)c3)cc2)nc1N(C)C.
What is the InChIKey of [4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate?
The InChIKey is SANADJPBZCQQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3/c1-12(30)32-19-20(23)27-18(28-21(19)29(2)3)10-13-4-7-15(8-5-13)26-22(31)14-6-9-16(24)17(25)11-14/h4-9,11H,10H2,1-3H3,(H,26,31).
What are the key properties of [4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate?
[4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate has a molecular weight of 460.87 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[[4-[(3,4-difluorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl] acetate is sourced from PubChem (CID 91442731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).