(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate

C19H21ClF3N3O4 — CID 24577563

IUPAC(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OCc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C19H21ClF3N3O4/c1-10(2)16(24-14-6-5-11(7-13(14)20)19(21,22)23)17(28)30-9-12-8-15(27)26(4)18(29)25(12)3/h5-8,10,16,24H,9H2,1-4H3
InChIKeyNRPLNJXMEJCOIH-UHFFFAOYSA-N
MW447.84 g/mol
LogP2.94
Rot. Bonds6

About (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (PubChem CID 24577563) has the molecular formula C19H21ClF3N3O4 and a molecular weight of 447.84 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
PubChem CID24577563
Molecular FormulaC19H21ClF3N3O4
Molecular Weight447.84 g/mol
Exact Mass447.12
IUPAC Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILESCC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OCc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C19H21ClF3N3O4/c1-10(2)16(24-14-6-5-11(7-13(14)20)19(21,22)23)17(28)30-9-12-8-15(27)26(4)18(29)25(12)3/h5-8,10,16,24H,9H2,1-4H3
InChIKeyNRPLNJXMEJCOIH-UHFFFAOYSA-N
XLogP2.94
TPSA82.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.84
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate (CID 24577563) is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OCc1cc(=O)n(C)c(=O)n1C.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
The InChIKey is NRPLNJXMEJCOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N3O4/c1-10(2)16(24-14-6-5-11(7-13(14)20)19(21,22)23)17(28)30-9-12-8-15(27)26(4)18(29)25(12)3/h5-8,10,16,24H,9H2,1-4H3.
What are the key properties of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate?
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate has a molecular weight of 447.84 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (2S)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate is sourced from PubChem (CID 24577563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).