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

C24H26N4O6 — CID 3953927

IUPACmethyl 3-butyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)C(C(=O)OC)=C1C
InChIInChI=1S/C24H26N4O6/c1-4-5-13-27-15(2)20(23(30)34-3)21(26-24(27)31)16-9-11-18(12-10-16)25-22(29)17-7-6-8-19(14-17)28(32)33/h6-12,14,21H,4-5,13H2,1-3H3,(H,25,29)(H,26,31)
InChIKeyUCKDOVMCPYECJV-UHFFFAOYSA-N
MW466.49 g/mol
LogP4.16
Rot. Bonds8

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

methyl 3-butyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 3953927) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is methyl 3-butyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID3953927
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Namemethyl 3-butyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)C(C(=O)OC)=C1C
InChIInChI=1S/C24H26N4O6/c1-4-5-13-27-15(2)20(23(30)34-3)21(26-24(27)31)16-9-11-18(12-10-16)25-22(29)17-7-6-8-19(14-17)28(32)33/h6-12,14,21H,4-5,13H2,1-3H3,(H,25,29)(H,26,31)
InChIKeyUCKDOVMCPYECJV-UHFFFAOYSA-N
XLogP4.16
TPSA130.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 54.16
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'}

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Launch Full Analysis

Related Compounds

2-methylpropyl 4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 3909520
2-methylpropyl 3-ethyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 5209827
methyl 6-[4-[(3-bromobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756559
methyl (6R)-3-butyl-4-methyl-6-[3-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93098684
methyl 3-butyl-6-[4-[(4-methoxybenzoyl)amino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4684223
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 (6R)-3-butyl-6-[3-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93098698
ethyl 3-butyl-6-[3-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661179
propan-2-yl 3-butyl-4-methyl-6-[3-[(4-nitrophenyl)carbamoylamino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42660275
ethyl (6S)-3-butyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 32955023
2-methoxyethyl 4-methyl-6-[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661049

Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3-butyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 3953927) is methyl 3-butyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-butyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-butyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2ccc(NC(=O)c3cccc([N+](=O)[O-])c3)cc2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl 3-butyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UCKDOVMCPYECJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-4-5-13-27-15(2)20(23(30)34-3)21(26-24(27)31)16-9-11-18(12-10-16)25-22(29)17-7-6-8-19(14-17)28(32)33/h6-12,14,21H,4-5,13H2,1-3H3,(H,25,29)(H,26,31).
What are the key properties of methyl 3-butyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl 3-butyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 4.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-4-methyl-6-[4-[(3-nitrobenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 3953927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).