methyl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C18H23N3O4 — CID 42753539

IUPACmethyl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCC(=O)Nc1cccc(C2NC(=O)N(CC)C(C)=C2C(=O)OC)c1
InChIInChI=1S/C18H23N3O4/c1-5-14(22)19-13-9-7-8-12(10-13)16-15(17(23)25-4)11(3)21(6-2)18(24)20-16/h7-10,16H,5-6H2,1-4H3,(H,19,22)(H,20,24)
InChIKeyAJIUVDPIXVOCGL-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.57
Rot. Bonds5

About methyl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate

methyl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42753539) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is methyl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42753539
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namemethyl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCC(=O)Nc1cccc(C2NC(=O)N(CC)C(C)=C2C(=O)OC)c1
InChIInChI=1S/C18H23N3O4/c1-5-14(22)19-13-9-7-8-12(10-13)16-15(17(23)25-4)11(3)21(6-2)18(24)20-16/h7-10,16H,5-6H2,1-4H3,(H,19,22)(H,20,24)
InChIKeyAJIUVDPIXVOCGL-UHFFFAOYSA-N
XLogP2.57
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

propan-2-yl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5032455
methyl 3-ethyl-6-[3-(ethylcarbamoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42753556
methyl 6-(3-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18171047
methyl (6R)-6-[3-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 98397052
methyl 6-[3-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661340
methyl (6R)-6-(3-cyanophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41462541
2-methylpropyl (6S)-3-ethyl-4-methyl-6-[3-(propanoylamino)phenyl]-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 7236926
ethyl 3-ethyl-4-methyl-2-oxo-6-[4-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753087
methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42756645
ethyl 3-ethyl-6-[3-[(3-methoxybenzoyl)amino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3607379
methyl 3-butyl-6-[3-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42756649
methyl (6S)-6-(3-benzamidophenyl)-3-butyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7271511

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 42753539) is methyl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCC(=O)Nc1cccc(C2NC(=O)N(CC)C(C)=C2C(=O)OC)c1.
What is the InChIKey of methyl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is AJIUVDPIXVOCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-5-14(22)19-13-9-7-8-12(10-13)16-15(17(23)25-4)11(3)21(6-2)18(24)20-16/h7-10,16H,5-6H2,1-4H3,(H,19,22)(H,20,24).
What are the key properties of methyl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42753539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).