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

C22H25N3O5 — CID 3993214

IUPACmethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2cccc(NC(=O)c3ccco3)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C22H25N3O5/c1-4-5-11-25-14(2)18(21(27)29-3)19(24-22(25)28)15-8-6-9-16(13-15)23-20(26)17-10-7-12-30-17/h6-10,12-13,19H,4-5,11H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyMRWLFIHZZQKSOJ-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.85
Rot. Bonds7

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

methyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3993214) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is methyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3993214
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Namemethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2cccc(NC(=O)c3ccco3)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C22H25N3O5/c1-4-5-11-25-14(2)18(21(27)29-3)19(24-22(25)28)15-8-6-9-16(13-15)23-20(26)17-10-7-12-30-17/h6-10,12-13,19H,4-5,11H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyMRWLFIHZZQKSOJ-UHFFFAOYSA-N
XLogP3.85
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

ethyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756598
methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42756645
methyl (6R)-3-butyl-6-[3-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93098698
methyl (6S)-3-butyl-4-methyl-2-oxo-6-[3-[(4-phenylbenzoyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93098677
methyl 3-butyl-6-[3-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42756649
methyl (6R)-3-butyl-4-methyl-6-[3-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93098684
methyl (6R)-6-[3-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 98397052
methyl 3-butyl-4-methyl-2-oxo-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661350
propan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 3349913
2-methoxyethyl 3-butyl-6-[3-[(2-fluorobenzoyl)amino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3925734
propan-2-yl 3-butyl-6-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5227088
methyl 6-[3-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661340

Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 3993214) is methyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2cccc(NC(=O)c3ccco3)c2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is MRWLFIHZZQKSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-4-5-11-25-14(2)18(21(27)29-3)19(24-22(25)28)15-8-6-9-16(13-15)23-20(26)17-10-7-12-30-17/h6-10,12-13,19H,4-5,11H2,1-3H3,(H,23,26)(H,24,28).
What are the key properties of methyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3993214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).