methyl 4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxo-3-(pyrimidine-5-carbonylamino)butanoate

C24H23ClN4O6 — CID 75251544

IUPACmethyl 4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxo-3-(pyrimidine-5-carbonylamino)butanoate
SMILESCOC(=O)CC(NC(=O)c1cncnc1)C(=O)NCc1ccc(Oc2ccc(OC)cc2Cl)cc1
InChIInChI=1S/C24H23ClN4O6/c1-33-18-7-8-21(19(25)9-18)35-17-5-3-15(4-6-17)11-28-24(32)20(10-22(30)34-2)29-23(31)16-12-26-14-27-13-16/h3-9,12-14,20H,10-11H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyBPATWLBHEZCHJO-UHFFFAOYSA-N
MW498.92 g/mol
LogP2.91
Rot. Bonds10

About methyl 4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxo-3-(pyrimidine-5-carbonylamino)butanoate

methyl 4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxo-3-(pyrimidine-5-carbonylamino)butanoate (PubChem CID 75251544) has the molecular formula C24H23ClN4O6 and a molecular weight of 498.92 g/mol. Its IUPAC name is methyl 4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxo-3-(pyrimidine-5-carbonylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxo-3-(pyrimidine-5-carbonylamino)butanoate
PubChem CID75251544
Molecular FormulaC24H23ClN4O6
Molecular Weight498.92 g/mol
Exact Mass498.13
IUPAC Namemethyl 4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxo-3-(pyrimidine-5-carbonylamino)butanoate
SMILESCOC(=O)CC(NC(=O)c1cncnc1)C(=O)NCc1ccc(Oc2ccc(OC)cc2Cl)cc1
InChIInChI=1S/C24H23ClN4O6/c1-33-18-7-8-21(19(25)9-18)35-17-5-3-15(4-6-17)11-28-24(32)20(10-22(30)34-2)29-23(31)16-12-26-14-27-13-16/h3-9,12-14,20H,10-11H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyBPATWLBHEZCHJO-UHFFFAOYSA-N
XLogP2.91
TPSA128.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.92
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxo-3-(pyrimidine-5-carbonylamino)butanoate with MolForge

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Related Compounds

N-[(2S)-6-amino-1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-1-oxohexan-2-yl]pyrimidine-5-carboxamide
CID 70846518
N-[2-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-2-oxoethyl]pyrimidine-5-carboxamide
CID 90759410
N-[1-[[4-(2,4-dichlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 25233474
[3-amino-4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxobutyl]carbamic acid
CID 67534990
N-[1-[[4-(4-bromo-2-chlorophenoxy)phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 58487821
4-chloro-N-[1-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-2-methyl-1-oxopropan-2-yl]benzamide
CID 46911102
N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide
CID 70846528
5-(3-chloro-4-methoxyanilino)-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 109234433
pyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate
CID 67534570
N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylamino]-2-methyl-4-methylsulfanyl-1-oxobutan-2-yl]pyrimidine-5-carboxamide
CID 70846520
N-[1-[[4-[4-(1-hydroxyethyl)-3-methoxyphenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyrimidine-5-carboxamide
CID 66792559
2-[(4,6-dichloro-3-pyridinyl)oxy]-N-[(4-methoxyphenyl)methyl]butanamide
CID 89392118

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxo-3-(pyrimidine-5-carbonylamino)butanoate?
The IUPAC name of methyl 4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxo-3-(pyrimidine-5-carbonylamino)butanoate (CID 75251544) is methyl 4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxo-3-(pyrimidine-5-carbonylamino)butanoate.
What is the SMILES notation for methyl 4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxo-3-(pyrimidine-5-carbonylamino)butanoate?
The canonical SMILES for methyl 4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxo-3-(pyrimidine-5-carbonylamino)butanoate is COC(=O)CC(NC(=O)c1cncnc1)C(=O)NCc1ccc(Oc2ccc(OC)cc2Cl)cc1.
What is the InChIKey of methyl 4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxo-3-(pyrimidine-5-carbonylamino)butanoate?
The InChIKey is BPATWLBHEZCHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O6/c1-33-18-7-8-21(19(25)9-18)35-17-5-3-15(4-6-17)11-28-24(32)20(10-22(30)34-2)29-23(31)16-12-26-14-27-13-16/h3-9,12-14,20H,10-11H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of methyl 4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxo-3-(pyrimidine-5-carbonylamino)butanoate?
methyl 4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxo-3-(pyrimidine-5-carbonylamino)butanoate has a molecular weight of 498.92 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(2-chloro-4-methoxyphenoxy)phenyl]methylamino]-4-oxo-3-(pyrimidine-5-carbonylamino)butanoate is sourced from PubChem (CID 75251544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).