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

C23H33N3O4 — CID 42753505

IUPACmethyl 3-butyl-6-[4-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2ccc(NC(=O)CC(C)(C)C)cc2)C(C(=O)OC)=C1C
InChIInChI=1S/C23H33N3O4/c1-7-8-13-26-15(2)19(21(28)30-6)20(25-22(26)29)16-9-11-17(12-10-16)24-18(27)14-23(3,4)5/h9-12,20H,7-8,13-14H2,1-6H3,(H,24,27)(H,25,29)
InChIKeyFJPNLXKAJWLILN-UHFFFAOYSA-N
MW415.53 g/mol
LogP4.37
Rot. Bonds7

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

methyl 3-butyl-6-[4-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42753505) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is methyl 3-butyl-6-[4-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-6-[4-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42753505
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Namemethyl 3-butyl-6-[4-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2ccc(NC(=O)CC(C)(C)C)cc2)C(C(=O)OC)=C1C
InChIInChI=1S/C23H33N3O4/c1-7-8-13-26-15(2)19(21(28)30-6)20(25-22(26)29)16-9-11-17(12-10-16)24-18(27)14-23(3,4)5/h9-12,20H,7-8,13-14H2,1-6H3,(H,24,27)(H,25,29)
InChIKeyFJPNLXKAJWLILN-UHFFFAOYSA-N
XLogP4.37
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

methyl (6R)-3-butyl-6-[4-(cyclopropanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7347413
methyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756561
ethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753486
methyl 4-methyl-2-oxo-3-propyl-6-[4-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 4224869
methyl 3-butyl-6-[4-[(4-methoxybenzoyl)amino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4684223
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-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661579
methyl 3-butyl-6-(3,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 51110622
methyl (6R)-6-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098478
ethyl 6-[4-(3,3-dimethylbutanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756516
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-6-[4-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-butyl-6-[4-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42753505) is methyl 3-butyl-6-[4-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-butyl-6-[4-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-butyl-6-[4-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2ccc(NC(=O)CC(C)(C)C)cc2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl 3-butyl-6-[4-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is FJPNLXKAJWLILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-7-8-13-26-15(2)19(21(28)30-6)20(25-22(26)29)16-9-11-17(12-10-16)24-18(27)14-23(3,4)5/h9-12,20H,7-8,13-14H2,1-6H3,(H,24,27)(H,25,29).
What are the key properties of methyl 3-butyl-6-[4-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-butyl-6-[4-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-6-[4-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42753505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).