acetic acid;4-(2,4-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide

C21H18Cl2F3N3O4 — CID 2980594

About acetic acid;4-(2,4-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide

acetic acid;4-(2,4-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2980594) has the molecular formula C21H18Cl2F3N3O4 and a molecular weight of 504.29 g/mol. Its IUPAC name is acetic acid;4-(2,4-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: acetic acid;4-(2,4-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
• PubChem CID: 2980594
• Molecular Formula: C21H18Cl2F3N3O4
• Molecular Weight: 504.29 g/mol
• Exact Mass: 503.06
• IUPAC Name: acetic acid;4-(2,4-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
• SMILES: CC(=O)O.CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(c2ccc(Cl)cc2Cl)NC(=O)N1
• InChI: InChI=1S/C19H14Cl2F3N3O2.C2H4O2/c1-9-15(17(28)26-12-4-2-3-10(7-12)19(22,23)24)16(27-18(29)25-9)13-6-5-11(20)8-14(13)21;1-2(3)4/h2-8,16H,1H3,(H,26,28)(H2,25,27,29);1H3,(H,3,4)
• InChIKey: ICMXREPLLPOSAT-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.29
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(2,4-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The IUPAC name of acetic acid;4-(2,4-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2980594) is acetic acid;4-(2,4-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide.

What is the SMILES notation for acetic acid;4-(2,4-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The canonical SMILES for acetic acid;4-(2,4-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC(=O)O.CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(c2ccc(Cl)cc2Cl)NC(=O)N1.

What is the InChIKey of acetic acid;4-(2,4-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?

The InChIKey is ICMXREPLLPOSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2F3N3O2.C2H4O2/c1-9-15(17(28)26-12-4-2-3-10(7-12)19(22,23)24)16(27-18(29)25-9)13-6-5-11(20)8-14(13)21;1-2(3)4/h2-8,16H,1H3,(H,26,28)(H2,25,27,29);1H3,(H,3,4).

What are the key properties of acetic acid;4-(2,4-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide?

acetic acid;4-(2,4-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 504.29 g/mol, XLogP of 5.37, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-(2,4-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2980594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).