2-[3-[2-[4-butanimidoyl-2-methyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]-4-chlorophenoxy]-2-methylbutanoic acid

C23H31ClN4O5 — CID 143199288

IUPAC2-[3-[2-[4-butanimidoyl-2-methyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]-4-chlorophenoxy]-2-methylbutanoic acid
SMILES[H]/N=C(\CCC)c1nc(C)n(CCOc2cc(OC(C)(CC)C(=O)O)ccc2Cl)c(=O)c1NC
InChIInChI=1S/C23H31ClN4O5/c1-6-8-17(25)19-20(26-5)21(29)28(14(3)27-19)11-12-32-18-13-15(9-10-16(18)24)33-23(4,7-2)22(30)31/h9-10,13,25-26H,6-8,11-12H2,1-5H3,(H,30,31)/b25-17+
InChIKeyXETBRJNVBZXCSE-KOEQRZSOSA-N
MW478.98 g/mol
LogP4.13
Rot. Bonds12

About 2-[3-[2-[4-butanimidoyl-2-methyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]-4-chlorophenoxy]-2-methylbutanoic acid

2-[3-[2-[4-butanimidoyl-2-methyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]-4-chlorophenoxy]-2-methylbutanoic acid (PubChem CID 143199288) has the molecular formula C23H31ClN4O5 and a molecular weight of 478.98 g/mol. Its IUPAC name is 2-[3-[2-[4-butanimidoyl-2-methyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]-4-chlorophenoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[3-[2-[4-butanimidoyl-2-methyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]-4-chlorophenoxy]-2-methylbutanoic acid
PubChem CID143199288
Molecular FormulaC23H31ClN4O5
Molecular Weight478.98 g/mol
Exact Mass478.20
IUPAC Name2-[3-[2-[4-butanimidoyl-2-methyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]-4-chlorophenoxy]-2-methylbutanoic acid
SMILES[H]/N=C(\CCC)c1nc(C)n(CCOc2cc(OC(C)(CC)C(=O)O)ccc2Cl)c(=O)c1NC
InChIInChI=1S/C23H31ClN4O5/c1-6-8-17(25)19-20(26-5)21(29)28(14(3)27-19)11-12-32-18-13-15(9-10-16(18)24)33-23(4,7-2)22(30)31/h9-10,13,25-26H,6-8,11-12H2,1-5H3,(H,30,31)/b25-17+
InChIKeyXETBRJNVBZXCSE-KOEQRZSOSA-N
XLogP4.13
TPSA126.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[1-[3-[2-[4-butanimidoyl-2-(3,4-dimethoxyphenyl)-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]ethylidene]-1,3-thiazolidine-2,4-dione
CID 143044553
3-[5-(2,5-dichlorophenoxy)pentyl]-2-(4-methoxyphenyl)quinazolin-4-one
CID 3650027
4-chloro-3-[2-(4-methoxyphenyl)ethoxy]benzoic acid
CID 22052474
2-[4-[3-[(4-heptyl-2-methyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]propoxy]phenoxy]-2-methylpentanoic acid
CID 68810702
2-(3-methoxyphenoxy)-2-methylbutanoic acid
CID 114987502
2-methyl-2-[4-[3-(2-methyl-4-oxoquinazolin-3-yl)propoxy]phenyl]sulfanylbutanoic acid
CID 59723890
(2R)-2-[4-[3-(6-chloro-2,2-dimethyl-4-propan-2-ylchromen-7-yl)oxypropoxy]phenoxy]-2-methylbutanoic acid
CID 10345960
3-[2-(4-tert-butylphenoxy)ethyl]-6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-one
CID 28692529
7-(2-chloro-5-methylphenoxy)heptanoic acid
CID 39369862
2-[4-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]-2-methylbutanoic acid
CID 11502868
3-[5-chloro-2-[2-[2-methyl-6-(methylamino)-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl]ethoxy]phenyl]benzoic acid
CID 171568606
3-chloro-6-(2-methylbutan-2-yloxy)pyridine-2-carboxylic acid
CID 28996663

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[4-butanimidoyl-2-methyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]-4-chlorophenoxy]-2-methylbutanoic acid?
The IUPAC name of 2-[3-[2-[4-butanimidoyl-2-methyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]-4-chlorophenoxy]-2-methylbutanoic acid (CID 143199288) is 2-[3-[2-[4-butanimidoyl-2-methyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]-4-chlorophenoxy]-2-methylbutanoic acid.
What is the SMILES notation for 2-[3-[2-[4-butanimidoyl-2-methyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]-4-chlorophenoxy]-2-methylbutanoic acid?
The canonical SMILES for 2-[3-[2-[4-butanimidoyl-2-methyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]-4-chlorophenoxy]-2-methylbutanoic acid is [H]/N=C(\CCC)c1nc(C)n(CCOc2cc(OC(C)(CC)C(=O)O)ccc2Cl)c(=O)c1NC.
What is the InChIKey of 2-[3-[2-[4-butanimidoyl-2-methyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]-4-chlorophenoxy]-2-methylbutanoic acid?
The InChIKey is XETBRJNVBZXCSE-KOEQRZSOSA-N. The full InChI is InChI=1S/C23H31ClN4O5/c1-6-8-17(25)19-20(26-5)21(29)28(14(3)27-19)11-12-32-18-13-15(9-10-16(18)24)33-23(4,7-2)22(30)31/h9-10,13,25-26H,6-8,11-12H2,1-5H3,(H,30,31)/b25-17+.
What are the key properties of 2-[3-[2-[4-butanimidoyl-2-methyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]-4-chlorophenoxy]-2-methylbutanoic acid?
2-[3-[2-[4-butanimidoyl-2-methyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]-4-chlorophenoxy]-2-methylbutanoic acid has a molecular weight of 478.98 g/mol, XLogP of 4.13, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[4-butanimidoyl-2-methyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]-4-chlorophenoxy]-2-methylbutanoic acid is sourced from PubChem (CID 143199288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).