3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

C25H25Cl2N5O3 — CID 504980

IUPAC3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2nccc(N(C)C)n2)c1
InChIInChI=1S/C25H25Cl2N5O3/c1-30(2)22-10-11-28-24(29-22)21(33)14-23(34)32(15-16-8-9-19(26)20(27)12-16)18-7-5-6-17(13-18)25(35)31(3)4/h5-13H,14-15H2,1-4H3
InChIKeyIMGKWQLBUIIWQO-UHFFFAOYSA-N
MW514.41 g/mol
LogP4.36
Rot. Bonds8

About 3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]-N,N-dimethylbenzamide

3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (PubChem CID 504980) has the molecular formula C25H25Cl2N5O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
PubChem CID504980
Molecular FormulaC25H25Cl2N5O3
Molecular Weight514.41 g/mol
Exact Mass513.13
IUPAC Name3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2nccc(N(C)C)n2)c1
InChIInChI=1S/C25H25Cl2N5O3/c1-30(2)22-10-11-28-24(29-22)21(33)14-23(34)32(15-16-8-9-19(26)20(27)12-16)18-7-5-6-17(13-18)25(35)31(3)4/h5-13H,14-15H2,1-4H3
InChIKeyIMGKWQLBUIIWQO-UHFFFAOYSA-N
XLogP4.36
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.41
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]-N,N-dimethylbenzamide (CID 504980) is 3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1cccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)c2nccc(N(C)C)n2)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
The InChIKey is IMGKWQLBUIIWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O3/c1-30(2)22-10-11-28-24(29-22)21(33)14-23(34)32(15-16-8-9-19(26)20(27)12-16)18-7-5-6-17(13-18)25(35)31(3)4/h5-13H,14-15H2,1-4H3.
What are the key properties of 3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]-N,N-dimethylbenzamide?
3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 514.41 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl-[3-[4-(dimethylamino)pyrimidin-2-yl]-3-oxopropanoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 504980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).