methyl 4-methyl-3-[(2-pyrimidin-5-ylacetyl)amino]benzoate

C15H15N3O3 — CID 100676741

IUPACmethyl 4-methyl-3-[(2-pyrimidin-5-ylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)Cc2cncnc2)c1
InChIInChI=1S/C15H15N3O3/c1-10-3-4-12(15(20)21-2)6-13(10)18-14(19)5-11-7-16-9-17-8-11/h3-4,6-9H,5H2,1-2H3,(H,18,19)
InChIKeyZTSNOBDVWGSCGE-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.75
Rot. Bonds4

About methyl 4-methyl-3-[(2-pyrimidin-5-ylacetyl)amino]benzoate

methyl 4-methyl-3-[(2-pyrimidin-5-ylacetyl)amino]benzoate (PubChem CID 100676741) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is methyl 4-methyl-3-[(2-pyrimidin-5-ylacetyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[(2-pyrimidin-5-ylacetyl)amino]benzoate
PubChem CID100676741
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Namemethyl 4-methyl-3-[(2-pyrimidin-5-ylacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)Cc2cncnc2)c1
InChIInChI=1S/C15H15N3O3/c1-10-3-4-12(15(20)21-2)6-13(10)18-14(19)5-11-7-16-9-17-8-11/h3-4,6-9H,5H2,1-2H3,(H,18,19)
InChIKeyZTSNOBDVWGSCGE-UHFFFAOYSA-N
XLogP1.75
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-(4-ethoxyphenyl)acetyl]amino]-4-methylbenzoate
CID 17191288
methyl 3-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylbenzoate
CID 17417015
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
dimethyl 2-[(2-pyridin-3-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 110697209
methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate
CID 62833574
ethyl 3-[[2-(4-ethylphenyl)acetyl]amino]-4-methylbenzoate
CID 100545556
methyl 4-methyl-3-(pyridine-4-carbonylamino)benzoate
CID 737265
methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
CID 41498932

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[(2-pyrimidin-5-ylacetyl)amino]benzoate?
The IUPAC name of methyl 4-methyl-3-[(2-pyrimidin-5-ylacetyl)amino]benzoate (CID 100676741) is methyl 4-methyl-3-[(2-pyrimidin-5-ylacetyl)amino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[(2-pyrimidin-5-ylacetyl)amino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[(2-pyrimidin-5-ylacetyl)amino]benzoate is COC(=O)c1ccc(C)c(NC(=O)Cc2cncnc2)c1.
What is the InChIKey of methyl 4-methyl-3-[(2-pyrimidin-5-ylacetyl)amino]benzoate?
The InChIKey is ZTSNOBDVWGSCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-10-3-4-12(15(20)21-2)6-13(10)18-14(19)5-11-7-16-9-17-8-11/h3-4,6-9H,5H2,1-2H3,(H,18,19).
What are the key properties of methyl 4-methyl-3-[(2-pyrimidin-5-ylacetyl)amino]benzoate?
methyl 4-methyl-3-[(2-pyrimidin-5-ylacetyl)amino]benzoate has a molecular weight of 285.30 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[(2-pyrimidin-5-ylacetyl)amino]benzoate is sourced from PubChem (CID 100676741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).