methyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]-4-methylbenzoate

C18H21N3O4 — CID 135677000

IUPACmethyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCc2c(C)nc(C)[nH]c2=O)c1
InChIInChI=1S/C18H21N3O4/c1-10-5-6-13(18(24)25-4)9-15(10)21-16(22)8-7-14-11(2)19-12(3)20-17(14)23/h5-6,9H,7-8H2,1-4H3,(H,21,22)(H,19,20,23)
InChIKeyBXTXCBCOCPSKIS-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.05
Rot. Bonds5

About methyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]-4-methylbenzoate

methyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]-4-methylbenzoate (PubChem CID 135677000) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]-4-methylbenzoate
PubChem CID135677000
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namemethyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCc2c(C)nc(C)[nH]c2=O)c1
InChIInChI=1S/C18H21N3O4/c1-10-5-6-13(18(24)25-4)9-15(10)21-16(22)8-7-14-11(2)19-12(3)20-17(14)23/h5-6,9H,7-8H2,1-4H3,(H,21,22)(H,19,20,23)
InChIKeyBXTXCBCOCPSKIS-UHFFFAOYSA-N
XLogP2.05
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]-4-methylbenzoate with MolForge

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Related Compounds

N-(3-chloro-4-methylphenyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135898089
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-ethylphenyl)propanamide
CID 135550253
methyl 4-methyl-3-(pentanoylamino)benzoate
CID 8920189
methyl 3-(4-hydroxybutanoylamino)-4-methylbenzoate
CID 79204686
methyl 3-[3-(4-chlorophenyl)propanoylamino]-4-methylbenzoate
CID 41498932
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 135888063
methyl 3-[3-(ethylamino)propanoylamino]-4-methylbenzoate
CID 62833574
N-(2-chloro-4,6-dimethylphenyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135871591
methyl 3-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylbenzoate
CID 17417015
methyl 4-methyl-3-[3-(3,4,5-trimethoxyphenyl)propanoylamino]benzoate
CID 2673308
N-[5-(diethylsulfamoyl)-2-ethoxyphenyl]-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135968591
N-(1,3-benzodioxol-5-yl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135676996

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]-4-methylbenzoate?
The IUPAC name of methyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]-4-methylbenzoate (CID 135677000) is methyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NC(=O)CCc2c(C)nc(C)[nH]c2=O)c1.
What is the InChIKey of methyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]-4-methylbenzoate?
The InChIKey is BXTXCBCOCPSKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-10-5-6-13(18(24)25-4)9-15(10)21-16(22)8-7-14-11(2)19-12(3)20-17(14)23/h5-6,9H,7-8H2,1-4H3,(H,21,22)(H,19,20,23).
What are the key properties of methyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]-4-methylbenzoate?
methyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]-4-methylbenzoate has a molecular weight of 343.38 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoylamino]-4-methylbenzoate is sourced from PubChem (CID 135677000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).