methyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

C14H10ClF3N2O4 — CID 22719453

IUPACmethyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C14H10ClF3N2O4/c1-19-10(14(16,17)18)6-11(21)20(13(19)23)7-3-4-9(15)8(5-7)12(22)24-2/h3-6H,1-2H3
InChIKeyUNSGBXVLFWABKU-UHFFFAOYSA-N
MW362.69 g/mol
LogP2.00
Rot. Bonds2

About methyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate

methyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (PubChem CID 22719453) has the molecular formula C14H10ClF3N2O4 and a molecular weight of 362.69 g/mol. Its IUPAC name is methyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
PubChem CID22719453
Molecular FormulaC14H10ClF3N2O4
Molecular Weight362.69 g/mol
Exact Mass362.03
IUPAC Namemethyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
SMILESCOC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl
InChIInChI=1S/C14H10ClF3N2O4/c1-19-10(14(16,17)18)6-11(21)20(13(19)23)7-3-4-9(15)8(5-7)12(22)24-2/h3-6H,1-2H3
InChIKeyUNSGBXVLFWABKU-UHFFFAOYSA-N
XLogP2.00
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.69
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 11826859
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CID 2806336
1-Carboxy-1-methylethyl 2-chloro-5-[3,6-dihydro-3-methyl-2,6-dioxo-4-(trifluoromethyl)-1(2H)-pyrimidinyl]benzoate
CID 11327995
Methyl 3-[(2-chlorobenzoyl)carbamoylamino]benzoate
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Methyl 3-[(4-chlorobenzoyl)carbamoylamino]benzoate
CID 2806347
Methyl 5-[(anilinocarbonyl)amino]-2-chlorobenzoate
CID 967098
N-[3-methoxycarbonyl-4-chlorophenyl]-3,4,5,6-tetrahydrophthalimide
CID 12819077
Ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorobenzoate
CID 13070020
Methyl 2-chloro-5-{[(3-chlorophenyl)carbamoyl]amino}benzoate
CID 1249532
Ethyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
CID 12819078
Propyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
CID 12819079
Butyl 2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)benzoate
CID 12819081

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The IUPAC name of methyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate (CID 22719453) is methyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is COC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
The InChIKey is UNSGBXVLFWABKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O4/c1-19-10(14(16,17)18)6-11(21)20(13(19)23)7-3-4-9(15)8(5-7)12(22)24-2/h3-6H,1-2H3.
What are the key properties of methyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate?
methyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate has a molecular weight of 362.69 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate is sourced from PubChem (CID 22719453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).