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

C25H28N4O6 — CID 93098684

IUPACmethyl (6R)-3-butyl-4-methyl-6-[3-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)N[C@H](c2cccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C25H28N4O6/c1-5-6-12-28-16(3)21(24(31)35-4)22(27-25(28)32)17-8-7-9-19(13-17)26-23(30)18-11-10-15(2)20(14-18)29(33)34/h7-11,13-14,22H,5-6,12H2,1-4H3,(H,26,30)(H,27,32)/t22-/m1/s1
InChIKeyYBYOMJADNSYZAA-JOCHJYFZSA-N
MW480.52 g/mol
LogP4.47
Rot. Bonds8

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

methyl (6R)-3-butyl-4-methyl-6-[3-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93098684) has the molecular formula C25H28N4O6 and a molecular weight of 480.52 g/mol. Its IUPAC name is methyl (6R)-3-butyl-4-methyl-6-[3-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-3-butyl-4-methyl-6-[3-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93098684
Molecular FormulaC25H28N4O6
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC Namemethyl (6R)-3-butyl-4-methyl-6-[3-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)N[C@H](c2cccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C25H28N4O6/c1-5-6-12-28-16(3)21(24(31)35-4)22(27-25(28)32)17-8-7-9-19(13-17)26-23(30)18-11-10-15(2)20(14-18)29(33)34/h7-11,13-14,22H,5-6,12H2,1-4H3,(H,26,30)(H,27,32)/t22-/m1/s1
InChIKeyYBYOMJADNSYZAA-JOCHJYFZSA-N
XLogP4.47
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

methyl (6S)-6-(3-benzamidophenyl)-3-butyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7271511
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-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3953927
2-methoxyethyl 4-methyl-6-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661049
methyl 3-butyl-4-methyl-6-[3-(2-methylpropanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42756645
methyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3993214
methyl 3-butyl-6-[3-(cyclobutanecarbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42756649
methyl 6-[3-[(3,5-dichlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661339
methyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661303
propan-2-yl 3-butyl-4-methyl-6-[3-[(4-nitrophenyl)carbamoylamino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42660275
methyl 3-butyl-4-methyl-2-oxo-6-[3-(3,5,5-trimethylhexanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661350

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-3-butyl-4-methyl-6-[3-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-3-butyl-4-methyl-6-[3-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 93098684) is methyl (6R)-3-butyl-4-methyl-6-[3-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-3-butyl-4-methyl-6-[3-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-3-butyl-4-methyl-6-[3-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)N[C@H](c2cccc(NC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl (6R)-3-butyl-4-methyl-6-[3-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YBYOMJADNSYZAA-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H28N4O6/c1-5-6-12-28-16(3)21(24(31)35-4)22(27-25(28)32)17-8-7-9-19(13-17)26-23(30)18-11-10-15(2)20(14-18)29(33)34/h7-11,13-14,22H,5-6,12H2,1-4H3,(H,26,30)(H,27,32)/t22-/m1/s1.
What are the key properties of methyl (6R)-3-butyl-4-methyl-6-[3-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-3-butyl-4-methyl-6-[3-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 480.52 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-3-butyl-4-methyl-6-[3-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93098684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).