1-[[4-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-methylphenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid

C33H32ClFN4O6 — CID 155379160

IUPAC1-[[4-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-methylphenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cn(C)c(=O)n(C)c4=O)c3C)c2Cl)cc(F)c1CN1CC(C)(C(=O)O)C1
InChIInChI=1S/C33H32ClFN4O6/c1-18-20(8-7-11-26(18)36-29(40)24-14-37(3)32(44)38(4)30(24)41)22-10-6-9-21(28(22)34)19-12-25(35)23(27(13-19)45-5)15-39-16-33(2,17-39)31(42)43/h6-14H,15-17H2,1-5H3,(H,36,40)(H,42,43)
InChIKeyNTYWXIKURGFNSH-UHFFFAOYSA-N
MW635.09 g/mol
LogP4.69
Rot. Bonds8

About 1-[[4-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-methylphenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid

1-[[4-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-methylphenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid (PubChem CID 155379160) has the molecular formula C33H32ClFN4O6 and a molecular weight of 635.09 g/mol. Its IUPAC name is 1-[[4-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-methylphenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-methylphenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid
PubChem CID155379160
Molecular FormulaC33H32ClFN4O6
Molecular Weight635.09 g/mol
Exact Mass634.20
IUPAC Name1-[[4-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-methylphenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)c4cn(C)c(=O)n(C)c4=O)c3C)c2Cl)cc(F)c1CN1CC(C)(C(=O)O)C1
InChIInChI=1S/C33H32ClFN4O6/c1-18-20(8-7-11-26(18)36-29(40)24-14-37(3)32(44)38(4)30(24)41)22-10-6-9-21(28(22)34)19-12-25(35)23(27(13-19)45-5)15-39-16-33(2,17-39)31(42)43/h6-14H,15-17H2,1-5H3,(H,36,40)(H,42,43)
InChIKeyNTYWXIKURGFNSH-UHFFFAOYSA-N
XLogP4.69
TPSA122.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.09
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[4-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-methylphenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155288375
(3R)-1-[[4-[2-chloro-3-[2-chloro-3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]phenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]pyrrolidine-3-carboxylic acid
CID 155379471
N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155379389
N-[3-[2-chloro-3-[3-fluoro-4-[[[(3S,4R)-4-hydroxyoxolan-3-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155379451
N-[3-[2-chloro-3-[3-fluoro-4-[[[(3R,4R)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155288636
N-[2-chloro-3-[3-(3-fluoro-4-formyl-5-methoxyphenyl)-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155288409
N-[2-chloro-3-[3-[3-fluoro-5-methoxy-4-[[[(2S)-5-oxopyrrolidin-2-yl]methylamino]methyl]phenyl]-2-methylphenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155288666
N-[3-[3-[4-[[(4-amino-4-oxobutyl)amino]methyl]-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155288524
N-[3-[2-fluoro-3-[3-fluoro-4-[[[(3S,4S)-3-hydroxyoxan-4-yl]amino]methyl]-5-methoxyphenyl]phenyl]-2-methylphenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 155379434
2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]acetic acid
CID 155288264
(2S)-2-[[2-fluoro-6-methoxy-4-[2-methyl-3-[2-methyl-3-[(1-methyl-2-oxopyridine-3-carbonyl)amino]phenyl]phenyl]phenyl]methylamino]-3-hydroxy-2-methylpropanoic acid
CID 155379569
N-[2-chloro-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-carboxamide
CID 167338560

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-methylphenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-methylphenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid (CID 155379160) is 1-[[4-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-methylphenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-methylphenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-methylphenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid is COc1cc(-c2cccc(-c3cccc(NC(=O)c4cn(C)c(=O)n(C)c4=O)c3C)c2Cl)cc(F)c1CN1CC(C)(C(=O)O)C1.
What is the InChIKey of 1-[[4-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-methylphenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid?
The InChIKey is NTYWXIKURGFNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClFN4O6/c1-18-20(8-7-11-26(18)36-29(40)24-14-37(3)32(44)38(4)30(24)41)22-10-6-9-21(28(22)34)19-12-25(35)23(27(13-19)45-5)15-39-16-33(2,17-39)31(42)43/h6-14H,15-17H2,1-5H3,(H,36,40)(H,42,43).
What are the key properties of 1-[[4-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-methylphenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid?
1-[[4-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-methylphenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid has a molecular weight of 635.09 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-chloro-3-[3-[(1,3-dimethyl-2,4-dioxopyrimidine-5-carbonyl)amino]-2-methylphenyl]phenyl]-2-fluoro-6-methoxyphenyl]methyl]-3-methylazetidine-3-carboxylic acid is sourced from PubChem (CID 155379160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).