[1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 4-methylpyrimidine-2-carboxylate

C15H13ClN2O4 — CID 167925957

IUPAC[1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 4-methylpyrimidine-2-carboxylate
SMILESCOC(=O)C(OC(=O)c1nccc(C)n1)c1cccc(Cl)c1
InChIInChI=1S/C15H13ClN2O4/c1-9-6-7-17-13(18-9)15(20)22-12(14(19)21-2)10-4-3-5-11(16)8-10/h3-8,12H,1-2H3
InChIKeyIPVUIXMPXJDXLN-UHFFFAOYSA-N
MW320.73 g/mol
LogP2.51
Rot. Bonds4

About [1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 4-methylpyrimidine-2-carboxylate

[1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 4-methylpyrimidine-2-carboxylate (PubChem CID 167925957) has the molecular formula C15H13ClN2O4 and a molecular weight of 320.73 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 4-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 4-methylpyrimidine-2-carboxylate
PubChem CID167925957
Molecular FormulaC15H13ClN2O4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name[1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 4-methylpyrimidine-2-carboxylate
SMILESCOC(=O)C(OC(=O)c1nccc(C)n1)c1cccc(Cl)c1
InChIInChI=1S/C15H13ClN2O4/c1-9-6-7-17-13(18-9)15(20)22-12(14(19)21-2)10-4-3-5-11(16)8-10/h3-8,12H,1-2H3
InChIKeyIPVUIXMPXJDXLN-UHFFFAOYSA-N
XLogP2.51
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl 4-methylpyrimidine-2-carboxylate
CID 130832729
methyl 2-(3-chlorophenyl)-2-(trifluoromethoxy)acetate
CID 141114689
[(1R)-1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 3-(ethoxycarbonylamino)propanoate
CID 95626444
methyl (3R)-3-(3-chlorophenyl)-3-hydroxypropanoate
CID 15081586
1-(3-chlorophenyl)-2-methoxy-2-oxoethanediazonium
CID 175456753
methyl 2-[(4-methylpyrimidin-2-yl)amino]-2-phenylacetate
CID 55133777
(3-chlorophenyl)-(6-methyl-2-pyridinyl)methanamine
CID 63555430
(3-chlorophenyl)-(2-methyl-4-pyridinyl)methanol
CID 106756107
propan-2-yl 2-amino-2-(3-chlorophenyl)acetate
CID 141482559
[(1S)-1-(3-chlorophenyl)-2-oxo-2-phenylethyl] benzoate
CID 132540788
methyl (2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propanoate
CID 139647161
[(3-chlorophenyl)-(2,6-dimethyl-4-pyridinyl)methyl]hydrazine
CID 107505046

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 4-methylpyrimidine-2-carboxylate?
The IUPAC name of [1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 4-methylpyrimidine-2-carboxylate (CID 167925957) is [1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 4-methylpyrimidine-2-carboxylate.
What is the SMILES notation for [1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 4-methylpyrimidine-2-carboxylate?
The canonical SMILES for [1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 4-methylpyrimidine-2-carboxylate is COC(=O)C(OC(=O)c1nccc(C)n1)c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 4-methylpyrimidine-2-carboxylate?
The InChIKey is IPVUIXMPXJDXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O4/c1-9-6-7-17-13(18-9)15(20)22-12(14(19)21-2)10-4-3-5-11(16)8-10/h3-8,12H,1-2H3.
What are the key properties of [1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 4-methylpyrimidine-2-carboxylate?
[1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 4-methylpyrimidine-2-carboxylate has a molecular weight of 320.73 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-2-methoxy-2-oxoethyl] 4-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 167925957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).