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

C23H23Cl2N3O4 — CID 42661339

IUPACmethyl 6-[3-[(3,5-dichlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2cccc(NC(=O)c3cc(Cl)cc(Cl)c3)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C23H23Cl2N3O4/c1-4-8-28-13(2)19(22(30)32-3)20(27-23(28)31)14-6-5-7-18(11-14)26-21(29)15-9-16(24)12-17(25)10-15/h5-7,9-12,20H,4,8H2,1-3H3,(H,26,29)(H,27,31)
InChIKeyYYDKDPHFDVTKFA-UHFFFAOYSA-N
MW476.36 g/mol
LogP5.17
Rot. Bonds6

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

methyl 6-[3-[(3,5-dichlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661339) has the molecular formula C23H23Cl2N3O4 and a molecular weight of 476.36 g/mol. Its IUPAC name is methyl 6-[3-[(3,5-dichlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-[(3,5-dichlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42661339
Molecular FormulaC23H23Cl2N3O4
Molecular Weight476.36 g/mol
Exact Mass475.11
IUPAC Namemethyl 6-[3-[(3,5-dichlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2cccc(NC(=O)c3cc(Cl)cc(Cl)c3)c2)C(C(=O)OC)=C1C
InChIInChI=1S/C23H23Cl2N3O4/c1-4-8-28-13(2)19(22(30)32-3)20(27-23(28)31)14-6-5-7-18(11-14)26-21(29)15-9-16(24)12-17(25)10-15/h5-7,9-12,20H,4,8H2,1-3H3,(H,26,29)(H,27,31)
InChIKeyYYDKDPHFDVTKFA-UHFFFAOYSA-N
XLogP5.17
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.36
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

methyl (6R)-3-butyl-6-[3-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93098698
methyl (6S)-6-(3-benzamidophenyl)-3-butyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7271511
methyl (6S)-3-butyl-4-methyl-2-oxo-6-[3-[(4-phenylbenzoyl)amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93098677
methyl 4-methyl-2-oxo-6-[3-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661730
methyl 6-[3-[(2-chloro-4-nitrobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661303
methyl (6R)-6-[3-(decanoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 98397052
methyl (6S)-6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098883
methyl 6-[3-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661340
methyl 6-[4-[(3-bromobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756559
ethyl 4-methyl-6-[3-[(2-methylbenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661114
2-methoxyethyl (6R)-6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098846
methyl 3-butyl-6-[3-(furan-2-carbonylamino)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3993214

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[(3,5-dichlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 6-[3-[(3,5-dichlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661339) is methyl 6-[3-[(3,5-dichlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 6-[3-[(3,5-dichlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 6-[3-[(3,5-dichlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2cccc(NC(=O)c3cc(Cl)cc(Cl)c3)c2)C(C(=O)OC)=C1C.
What is the InChIKey of methyl 6-[3-[(3,5-dichlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YYDKDPHFDVTKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O4/c1-4-8-28-13(2)19(22(30)32-3)20(27-23(28)31)14-6-5-7-18(11-14)26-21(29)15-9-16(24)12-17(25)10-15/h5-7,9-12,20H,4,8H2,1-3H3,(H,26,29)(H,27,31).
What are the key properties of methyl 6-[3-[(3,5-dichlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
methyl 6-[3-[(3,5-dichlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 476.36 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[(3,5-dichlorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).