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

C26H39N3O4 — CID 42756561

IUPACmethyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCCCCCCC(=O)Nc1ccc(C2NC(=O)N(CCC)C(C)=C2C(=O)OC)cc1
InChIInChI=1S/C26H39N3O4/c1-5-7-8-9-10-11-12-13-22(30)27-21-16-14-20(15-17-21)24-23(25(31)33-4)19(3)29(18-6-2)26(32)28-24/h14-17,24H,5-13,18H2,1-4H3,(H,27,30)(H,28,32)
InChIKeyIGBZRNJVHHTUBL-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.69
Rot. Bonds13

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

methyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42756561) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is methyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42756561
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Namemethyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCCCCCCC(=O)Nc1ccc(C2NC(=O)N(CCC)C(C)=C2C(=O)OC)cc1
InChIInChI=1S/C26H39N3O4/c1-5-7-8-9-10-11-12-13-22(30)27-21-16-14-20(15-17-21)24-23(25(31)33-4)19(3)29(18-6-2)26(32)28-24/h14-17,24H,5-13,18H2,1-4H3,(H,27,30)(H,28,32)
InChIKeyIGBZRNJVHHTUBL-UHFFFAOYSA-N
XLogP5.69
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (6R)-6-[3-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 98397052
ethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753486
methyl 3-butyl-6-[4-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42753505
methyl (6R)-3-butyl-6-[4-(cyclopropanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7347413
ethyl 6-[4-(nonanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661004
methyl (6R)-6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098478
methyl 4-methyl-2-oxo-3-propyl-6-[4-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 4224869
methyl 6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661089
methyl (6R)-6-[4-[(3,4-dimethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098798
propan-2-yl 6-[3-(heptanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661284
methyl 4-methyl-6-[4-[(2-methylbenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 4224866
methyl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661579

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42756561) is methyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCCCCCCCC(=O)Nc1ccc(C2NC(=O)N(CCC)C(C)=C2C(=O)OC)cc1.
What is the InChIKey of methyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is IGBZRNJVHHTUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-5-7-8-9-10-11-12-13-22(30)27-21-16-14-20(15-17-21)24-23(25(31)33-4)19(3)29(18-6-2)26(32)28-24/h14-17,24H,5-13,18H2,1-4H3,(H,27,30)(H,28,32).
What are the key properties of methyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 457.62 g/mol, XLogP of 5.69, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42756561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).