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

C22H29N3O4 — CID 42756649

IUPACmethyl 3-butyl-6-[3-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2cccc(NC(=O)C3CCC3)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C22H29N3O4/c1-4-5-12-25-14(2)18(21(27)29-3)19(24-22(25)28)16-10-7-11-17(13-16)23-20(26)15-8-6-9-15/h7,10-11,13,15,19H,4-6,8-9,12H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyBCKMCBYROZIHAE-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.74
Rot. Bonds7

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

methyl 3-butyl-6-[3-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42756649) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 3-butyl-6-[3-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-6-[3-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42756649
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Namemethyl 3-butyl-6-[3-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2cccc(NC(=O)C3CCC3)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C22H29N3O4/c1-4-5-12-25-14(2)18(21(27)29-3)19(24-22(25)28)16-10-7-11-17(13-16)23-20(26)15-8-6-9-15/h7,10-11,13,15,19H,4-6,8-9,12H2,1-3H3,(H,23,26)(H,24,28)
InChIKeyBCKMCBYROZIHAE-UHFFFAOYSA-N
XLogP3.74
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42756645
methyl (6S)-6-(3-benzamidophenyl)-3-butyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7271511
methyl (6R)-3-butyl-6-[4-(cyclopropanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7347413
methyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3993214
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 (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
methyl (6R)-3-butyl-4-methyl-6-[3-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93098684
propan-2-yl 3-butyl-4-methyl-2-oxo-6-[3-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 3349913
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-6-[3-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-butyl-6-[3-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42756649) is methyl 3-butyl-6-[3-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-butyl-6-[3-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-butyl-6-[3-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2cccc(NC(=O)C3CCC3)c2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl 3-butyl-6-[3-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is BCKMCBYROZIHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-4-5-12-25-14(2)18(21(27)29-3)19(24-22(25)28)16-10-7-11-17(13-16)23-20(26)15-8-6-9-15/h7,10-11,13,15,19H,4-6,8-9,12H2,1-3H3,(H,23,26)(H,24,28).
What are the key properties of methyl 3-butyl-6-[3-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-butyl-6-[3-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.74, 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-[3-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42756649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).