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

C26H39N3O4 — CID 98397052

IUPACmethyl (6R)-6-[3-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCCCCCCC(=O)Nc1cccc([C@H]2NC(=O)N(CCC)C(C)=C2C(=O)OC)c1
InChIInChI=1S/C26H39N3O4/c1-5-7-8-9-10-11-12-16-22(30)27-21-15-13-14-20(18-21)24-23(25(31)33-4)19(3)29(17-6-2)26(32)28-24/h13-15,18,24H,5-12,16-17H2,1-4H3,(H,27,30)(H,28,32)/t24-/m1/s1
InChIKeyQHEJMCSSNPDWFK-XMMPIXPASA-N
MW457.62 g/mol
LogP5.69
Rot. Bonds13

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

methyl (6R)-6-[3-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98397052) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is methyl (6R)-6-[3-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-[3-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID98397052
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Namemethyl (6R)-6-[3-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCCCCCCC(=O)Nc1cccc([C@H]2NC(=O)N(CCC)C(C)=C2C(=O)OC)c1
InChIInChI=1S/C26H39N3O4/c1-5-7-8-9-10-11-12-16-22(30)27-21-15-13-14-20(18-21)24-23(25(31)33-4)19(3)29(17-6-2)26(32)28-24/h13-15,18,24H,5-12,16-17H2,1-4H3,(H,27,30)(H,28,32)/t24-/m1/s1
InChIKeyQHEJMCSSNPDWFK-XMMPIXPASA-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 (6R)-6-[3-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 6-[3-(heptanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661284
methyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756561
methyl 6-[3-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661340
propan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 3349913
methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42756645
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
methyl (6S)-6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098883
methyl 3-ethyl-4-methyl-2-oxo-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753539
methyl 6-[3-[(3,5-dichlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661339
methyl 3-butyl-4-methyl-2-oxo-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661350
methyl 4-methyl-2-oxo-6-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661730

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-[3-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-6-[3-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 98397052) is methyl (6R)-6-[3-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-6-[3-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-6-[3-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCCCCCCCC(=O)Nc1cccc([C@H]2NC(=O)N(CCC)C(C)=C2C(=O)OC)c1.
What is the InChIKey of methyl (6R)-6-[3-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is QHEJMCSSNPDWFK-XMMPIXPASA-N. The full InChI is InChI=1S/C26H39N3O4/c1-5-7-8-9-10-11-12-16-22(30)27-21-15-13-14-20(18-21)24-23(25(31)33-4)19(3)29(17-6-2)26(32)28-24/h13-15,18,24H,5-12,16-17H2,1-4H3,(H,27,30)(H,28,32)/t24-/m1/s1.
What are the key properties of methyl (6R)-6-[3-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-6-[3-(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 (6R)-6-[3-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98397052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).