1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide

C19H13ClF3N3O2 — CID 134565215

IUPAC1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide
SMILESNC(=O)c1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C19H13ClF3N3O2/c20-15-12(7-4-8-14(15)19(21,22)23)17-25-18(28)13(16(24)27)10-26(17)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,24,27)
InChIKeyULMNODHSSNGFFN-UHFFFAOYSA-N
MW407.78 g/mol
LogP3.73
Rot. Bonds4

About 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide

1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide (PubChem CID 134565215) has the molecular formula C19H13ClF3N3O2 and a molecular weight of 407.78 g/mol. Its IUPAC name is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide
PubChem CID134565215
Molecular FormulaC19H13ClF3N3O2
Molecular Weight407.78 g/mol
Exact Mass407.06
IUPAC Name1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide
SMILESNC(=O)c1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C19H13ClF3N3O2/c20-15-12(7-4-8-14(15)19(21,22)23)17-25-18(28)13(16(24)27)10-26(17)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,24,27)
InChIKeyULMNODHSSNGFFN-UHFFFAOYSA-N
XLogP3.73
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.78
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide?
The IUPAC name of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide (CID 134565215) is 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide.
What is the SMILES notation for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide?
The canonical SMILES for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide is NC(=O)c1cn(Cc2ccccc2)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide?
The InChIKey is ULMNODHSSNGFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O2/c20-15-12(7-4-8-14(15)19(21,22)23)17-25-18(28)13(16(24)27)10-26(17)9-11-5-2-1-3-6-11/h1-8,10H,9H2,(H2,24,27).
What are the key properties of 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide?
1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide has a molecular weight of 407.78 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[2-chloro-3-(trifluoromethyl)phenyl]-4-oxopyrimidine-5-carboxamide is sourced from PubChem (CID 134565215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).