(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(N-methylanilino)benzoate

C21H21N3O4 — CID 166192356

IUPAC(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(N-methylanilino)benzoate
SMILESCN(c1ccccc1)c1ccccc1C(=O)OCc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C21H21N3O4/c1-22(15-9-5-4-6-10-15)18-12-8-7-11-17(18)20(26)28-14-16-13-19(25)24(3)21(27)23(16)2/h4-13H,14H2,1-3H3
InChIKeyPBHVUSOHFSXJQF-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.21
Rot. Bonds5

About (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(N-methylanilino)benzoate

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(N-methylanilino)benzoate (PubChem CID 166192356) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(N-methylanilino)benzoate.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(N-methylanilino)benzoate
PubChem CID166192356
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(N-methylanilino)benzoate
SMILESCN(c1ccccc1)c1ccccc1C(=O)OCc1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C21H21N3O4/c1-22(15-9-5-4-6-10-15)18-12-8-7-11-17(18)20(26)28-14-16-13-19(25)24(3)21(27)23(16)2/h4-13H,14H2,1-3H3
InChIKeyPBHVUSOHFSXJQF-UHFFFAOYSA-N
XLogP2.21
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methylsulfanyl]benzoate
CID 46675238
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(methanesulfonamido)benzoate
CID 46687610
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-amino-4-fluorobenzoate
CID 46687411
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2,6-dimethylquinoline-4-carboxylate
CID 18130626
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-chloro-5-methylsulfonylbenzoate
CID 46675193
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-[2-(cyclohexen-1-yl)ethylamino]benzoate
CID 24577053
benzyl 2-(dimethylamino)benzoate
CID 58143131
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 18283740
2-(ethylcarbamoylamino)ethyl 2-(N-methylanilino)benzoate
CID 86937858
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 18285518
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 46675232
3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methoxy]benzoic acid
CID 43233815

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(N-methylanilino)benzoate?
The IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(N-methylanilino)benzoate (CID 166192356) is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(N-methylanilino)benzoate.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(N-methylanilino)benzoate?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(N-methylanilino)benzoate is CN(c1ccccc1)c1ccccc1C(=O)OCc1cc(=O)n(C)c(=O)n1C.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(N-methylanilino)benzoate?
The InChIKey is PBHVUSOHFSXJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-22(15-9-5-4-6-10-15)18-12-8-7-11-17(18)20(26)28-14-16-13-19(25)24(3)21(27)23(16)2/h4-13H,14H2,1-3H3.
What are the key properties of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(N-methylanilino)benzoate?
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 2-(N-methylanilino)benzoate has a molecular weight of 379.42 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 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 2-(N-methylanilino)benzoate is sourced from PubChem (CID 166192356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).