2-[4-[2-[4-butanimidoyl-2-ethyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]anilino]propanoic acid

C22H31N5O4 — CID 143199257

IUPAC2-[4-[2-[4-butanimidoyl-2-ethyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]anilino]propanoic acid
SMILES[H]/N=C(\CCC)c1nc(CC)n(CCOc2ccc(NC(C)C(=O)O)cc2)c(=O)c1NC
InChIInChI=1S/C22H31N5O4/c1-5-7-17(23)19-20(24-4)21(28)27(18(6-2)26-19)12-13-31-16-10-8-15(9-11-16)25-14(3)22(29)30/h8-11,14,23-25H,5-7,12-13H2,1-4H3,(H,29,30)/b23-17+
InChIKeyBAWFPAATABFEBK-HAVVHWLPSA-N
MW429.52 g/mol
LogP2.98
Rot. Bonds12

About 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]anilino]propanoic acid

2-[4-[2-[4-butanimidoyl-2-ethyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]anilino]propanoic acid (PubChem CID 143199257) has the molecular formula C22H31N5O4 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]anilino]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-[4-butanimidoyl-2-ethyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]anilino]propanoic acid
PubChem CID143199257
Molecular FormulaC22H31N5O4
Molecular Weight429.52 g/mol
Exact Mass429.24
IUPAC Name2-[4-[2-[4-butanimidoyl-2-ethyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]anilino]propanoic acid
SMILES[H]/N=C(\CCC)c1nc(CC)n(CCOc2ccc(NC(C)C(=O)O)cc2)c(=O)c1NC
InChIInChI=1S/C22H31N5O4/c1-5-7-17(23)19-20(24-4)21(28)27(18(6-2)26-19)12-13-31-16-10-8-15(9-11-16)25-14(3)22(29)30/h8-11,14,23-25H,5-7,12-13H2,1-4H3,(H,29,30)/b23-17+
InChIKeyBAWFPAATABFEBK-HAVVHWLPSA-N
XLogP2.98
TPSA129.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(ethylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]sulfanyl-2-methylpropanoate
CID 143199255
ethane;3-[4-[2-[2-ethyl-5-(methylamino)-6-oxo-4-pent-1-en-2-ylpyrimidin-1-yl]ethoxy]phenyl]propanoic acid;methoxyethane
CID 142159560
2-[3-[2-[4-butanimidoyl-2-methyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]-4-chlorophenoxy]-2-methylbutanoic acid
CID 143199288
2-ethyl-6-methyl-3-[2-[4-(pentan-2-ylamino)phenoxy]ethyl]pyrimidin-4-one
CID 59036049
ethyl (2S)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate
CID 10161873
ethyl (2R)-2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]anilino]pentanoate
CID 10139661
(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
lithium;2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;hydride
CID 173233745
(2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine
CID 10208751
2-(4-phenylmethoxyanilino)propanoic acid
CID 22078170
2-ethyl-3-[2-[4-(2-methyl-3-oxobutyl)phenoxy]ethyl]-6-phenylpyrimidin-4-one
CID 18717793
ethyl 2-[4-[2-(2-ethyl-6-oxo-4-phenylpyrimidin-1-yl)ethoxy]phenoxy]propanoate
CID 142176089

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]anilino]propanoic acid?
The IUPAC name of 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]anilino]propanoic acid (CID 143199257) is 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]anilino]propanoic acid.
What is the SMILES notation for 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]anilino]propanoic acid?
The canonical SMILES for 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]anilino]propanoic acid is [H]/N=C(\CCC)c1nc(CC)n(CCOc2ccc(NC(C)C(=O)O)cc2)c(=O)c1NC.
What is the InChIKey of 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]anilino]propanoic acid?
The InChIKey is BAWFPAATABFEBK-HAVVHWLPSA-N. The full InChI is InChI=1S/C22H31N5O4/c1-5-7-17(23)19-20(24-4)21(28)27(18(6-2)26-19)12-13-31-16-10-8-15(9-11-16)25-14(3)22(29)30/h8-11,14,23-25H,5-7,12-13H2,1-4H3,(H,29,30)/b23-17+.
What are the key properties of 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]anilino]propanoic acid?
2-[4-[2-[4-butanimidoyl-2-ethyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]anilino]propanoic acid has a molecular weight of 429.52 g/mol, XLogP of 2.98, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]anilino]propanoic acid is sourced from PubChem (CID 143199257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).