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

C20H16Cl2F3N3O2 — CID 21089134

IUPAC3-[(2,6-dichlorophenyl)methyl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrimidine-1-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)N1C=CC(=O)N(Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C20H16Cl2F3N3O2/c21-16-5-2-6-17(22)15(16)11-28-12-27(8-7-18(28)29)19(30)26-10-13-3-1-4-14(9-13)20(23,24)25/h1-9H,10-12H2,(H,26,30)
InChIKeySUBCNLMBUSFIPZ-UHFFFAOYSA-N
MW458.27 g/mol
LogP5.04
Rot. Bonds4

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

3-[(2,6-dichlorophenyl)methyl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrimidine-1-carboxamide (PubChem CID 21089134) has the molecular formula C20H16Cl2F3N3O2 and a molecular weight of 458.27 g/mol. Its IUPAC name is 3-[(2,6-dichlorophenyl)methyl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrimidine-1-carboxamide.

Molecular Properties

Compound Name3-[(2,6-dichlorophenyl)methyl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrimidine-1-carboxamide
PubChem CID21089134
Molecular FormulaC20H16Cl2F3N3O2
Molecular Weight458.27 g/mol
Exact Mass457.06
IUPAC Name3-[(2,6-dichlorophenyl)methyl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrimidine-1-carboxamide
SMILESO=C(NCc1cccc(C(F)(F)F)c1)N1C=CC(=O)N(Cc2c(Cl)cccc2Cl)C1
InChIInChI=1S/C20H16Cl2F3N3O2/c21-16-5-2-6-17(22)15(16)11-28-12-27(8-7-18(28)29)19(30)26-10-13-3-1-4-14(9-13)20(23,24)25/h1-9H,10-12H2,(H,26,30)
InChIKeySUBCNLMBUSFIPZ-UHFFFAOYSA-N
XLogP5.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.27
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Benzyl-3-[1-[(2-chlorophenyl)methyl]-2-oxo-3-pyridinyl]urea
CID 1450078
1-[1-[(2-Chloro-6-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-3-(phenylmethyl)urea
CID 1450131
1-[(E)-cinnamyl]-3-[(3,5-dichlorophenyl)methyl]pyrimidine-2,4-dione
CID 71525135
1-(2,6-dichlorobenzyl)-5-fluoropyrimidine-2,4(1H,3H)-dione
CID 682328
1-(2,4-Dichlorobenzyl)-5-(phenethylamino)uracil
CID 52943695
5-(Benzylamino)-1-(2,4-dichlorobenzyl)uracil
CID 52948584
1-[(2-Chlorophenyl)methyl]-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione
CID 11617343
1-[(3-Chlorophenyl)methyl]-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione
CID 11624569
1-[(4-Chlorophenyl)methyl]-3-[(3,5-dimethylphenyl)methyl]pyrimidine-2,4-dione
CID 11696094
1,3-Bis(2,6-dichlorobenzyl)-5-fluoropyrimidine-2,4(1h,3h)-dione
CID 386256
N-(2-chlorobenzyl)-3-(2-fluorobenzyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 71778424
1-[(2,6-dichlorophenyl)methyl]-6-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 1482980

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrimidine-1-carboxamide?
The IUPAC name of 3-[(2,6-dichlorophenyl)methyl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrimidine-1-carboxamide (CID 21089134) is 3-[(2,6-dichlorophenyl)methyl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrimidine-1-carboxamide.
What is the SMILES notation for 3-[(2,6-dichlorophenyl)methyl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrimidine-1-carboxamide?
The canonical SMILES for 3-[(2,6-dichlorophenyl)methyl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrimidine-1-carboxamide is O=C(NCc1cccc(C(F)(F)F)c1)N1C=CC(=O)N(Cc2c(Cl)cccc2Cl)C1.
What is the InChIKey of 3-[(2,6-dichlorophenyl)methyl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrimidine-1-carboxamide?
The InChIKey is SUBCNLMBUSFIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F3N3O2/c21-16-5-2-6-17(22)15(16)11-28-12-27(8-7-18(28)29)19(30)26-10-13-3-1-4-14(9-13)20(23,24)25/h1-9H,10-12H2,(H,26,30).
What are the key properties of 3-[(2,6-dichlorophenyl)methyl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrimidine-1-carboxamide?
3-[(2,6-dichlorophenyl)methyl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrimidine-1-carboxamide has a molecular weight of 458.27 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichlorophenyl)methyl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyrimidine-1-carboxamide is sourced from PubChem (CID 21089134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).