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

C21H27N3O4 — CID 7347413

IUPACmethyl (6R)-3-butyl-6-[4-(cyclopropanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)N[C@H](c2ccc(NC(=O)C3CC3)cc2)C(C(=O)OC)=C1C
InChIInChI=1S/C21H27N3O4/c1-4-5-12-24-13(2)17(20(26)28-3)18(23-21(24)27)14-8-10-16(11-9-14)22-19(25)15-6-7-15/h8-11,15,18H,4-7,12H2,1-3H3,(H,22,25)(H,23,27)/t18-/m1/s1
InChIKeySHNIPYJQCBLZGS-GOSISDBHSA-N
MW385.46 g/mol
LogP3.35
Rot. Bonds7

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

methyl (6R)-3-butyl-6-[4-(cyclopropanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 7347413) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is methyl (6R)-3-butyl-6-[4-(cyclopropanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-butyl-6-[4-(cyclopropanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID7347413
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Namemethyl (6R)-3-butyl-6-[4-(cyclopropanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)N[C@H](c2ccc(NC(=O)C3CC3)cc2)C(C(=O)OC)=C1C
InChIInChI=1S/C21H27N3O4/c1-4-5-12-24-13(2)17(20(26)28-3)18(23-21(24)27)14-8-10-16(11-9-14)22-19(25)15-6-7-15/h8-11,15,18H,4-7,12H2,1-3H3,(H,22,25)(H,23,27)/t18-/m1/s1
InChIKeySHNIPYJQCBLZGS-GOSISDBHSA-N
XLogP3.35
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

methyl 3-butyl-6-[4-(3,3-dimethylbutanoylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42753505
methyl 3-butyl-6-[3-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42756649
methyl 3-butyl-6-[4-[(4-methoxybenzoyl)amino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4684223
ethyl (6R)-6-[4-(cyclohexanecarbonylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098356
methyl 6-[4-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756561
2-methoxyethyl 6-[4-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661050
ethyl 3-butyl-4-methyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42753486
methyl 3-butyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3953927
methyl 3-butyl-6-(3,4-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 51110622
methyl (6R)-6-[4-[(3,4-dimethylphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098798
methyl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661579
methyl (6S)-6-[4-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098801

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-butyl-6-[4-(cyclopropanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-3-butyl-6-[4-(cyclopropanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 7347413) is methyl (6R)-3-butyl-6-[4-(cyclopropanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-3-butyl-6-[4-(cyclopropanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-3-butyl-6-[4-(cyclopropanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)N[C@H](c2ccc(NC(=O)C3CC3)cc2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (6R)-3-butyl-6-[4-(cyclopropanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is SHNIPYJQCBLZGS-GOSISDBHSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-4-5-12-24-13(2)17(20(26)28-3)18(23-21(24)27)14-8-10-16(11-9-14)22-19(25)15-6-7-15/h8-11,15,18H,4-7,12H2,1-3H3,(H,22,25)(H,23,27)/t18-/m1/s1.
What are the key properties of methyl (6R)-3-butyl-6-[4-(cyclopropanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-3-butyl-6-[4-(cyclopropanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 385.46 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-butyl-6-[4-(cyclopropanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 7347413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).