ethane;3-[4-[2-[2-ethyl-5-(methylamino)-6-oxo-4-pent-1-en-2-ylpyrimidin-1-yl]ethoxy]phenyl]propanoic acid;methoxyethane

C28H45N3O5 — CID 142159560

IUPACethane;3-[4-[2-[2-ethyl-5-(methylamino)-6-oxo-4-pent-1-en-2-ylpyrimidin-1-yl]ethoxy]phenyl]propanoic acid;methoxyethane
SMILESC=C(CCC)c1nc(CC)n(CCOc2ccc(CCC(=O)O)cc2)c(=O)c1NC.CC.CCOC
InChIInChI=1S/C23H31N3O4.C3H8O.C2H6/c1-5-7-16(3)21-22(24-4)23(29)26(19(6-2)25-21)14-15-30-18-11-8-17(9-12-18)10-13-20(27)28;1-3-4-2;1-2/h8-9,11-12,24H,3,5-7,10,13-15H2,1-2,4H3,(H,27,28);3H2,1-2H3;1-2H3
InChIKeyLZXYTVZHTPXFPM-UHFFFAOYSA-N
MW503.68 g/mol
LogP5.44
Rot. Bonds13

About ethane;3-[4-[2-[2-ethyl-5-(methylamino)-6-oxo-4-pent-1-en-2-ylpyrimidin-1-yl]ethoxy]phenyl]propanoic acid;methoxyethane

ethane;3-[4-[2-[2-ethyl-5-(methylamino)-6-oxo-4-pent-1-en-2-ylpyrimidin-1-yl]ethoxy]phenyl]propanoic acid;methoxyethane (PubChem CID 142159560) has the molecular formula C28H45N3O5 and a molecular weight of 503.68 g/mol. Its IUPAC name is ethane;3-[4-[2-[2-ethyl-5-(methylamino)-6-oxo-4-pent-1-en-2-ylpyrimidin-1-yl]ethoxy]phenyl]propanoic acid;methoxyethane.

Molecular Properties

Compound Nameethane;3-[4-[2-[2-ethyl-5-(methylamino)-6-oxo-4-pent-1-en-2-ylpyrimidin-1-yl]ethoxy]phenyl]propanoic acid;methoxyethane
PubChem CID142159560
Molecular FormulaC28H45N3O5
Molecular Weight503.68 g/mol
Exact Mass503.34
IUPAC Nameethane;3-[4-[2-[2-ethyl-5-(methylamino)-6-oxo-4-pent-1-en-2-ylpyrimidin-1-yl]ethoxy]phenyl]propanoic acid;methoxyethane
SMILESC=C(CCC)c1nc(CC)n(CCOc2ccc(CCC(=O)O)cc2)c(=O)c1NC.CC.CCOC
InChIInChI=1S/C23H31N3O4.C3H8O.C2H6/c1-5-7-16(3)21-22(24-4)23(29)26(19(6-2)25-21)14-15-30-18-11-8-17(9-12-18)10-13-20(27)28;1-3-4-2;1-2/h8-9,11-12,24H,3,5-7,10,13-15H2,1-2,4H3,(H,27,28);3H2,1-2H3;1-2H3
InChIKeyLZXYTVZHTPXFPM-UHFFFAOYSA-N
XLogP5.44
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.68
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[2-[4-butanimidoyl-2-ethyl-5-(methylamino)-6-oxopyrimidin-1-yl]ethoxy]anilino]propanoic acid
CID 143199257
3-[4-[2-(methylamino)ethoxy]phenyl]propanoic acid
CID 117095187
lithium;2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;hydride
CID 173233745
ethane;3-(4-ethylphenyl)propanoic acid;methoxyethane
CID 176991202
ethyl 2-[4-[2-[4-butanimidoyl-2-ethyl-5-(ethylamino)-6-oxopyrimidin-1-yl]ethoxy]phenyl]sulfanyl-2-methylpropanoate
CID 143199255
(2S)-2-ethoxy-3-[4-[2-(2-ethyl-4-oxoquinazolin-3-yl)ethoxy]phenyl]propanoic acid;1-phenylethanamine
CID 10208751
3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]-2-phenoxypropanoic acid
CID 18431502
lithium (2R)-2-ethoxy-3-[4-[2-(5-ethyl-1-methyl-7-oxo-3-propylpyrazolo[4,5-d]pyrimidin-6-yl)ethoxy]phenyl]propanoate
CID 23708961
3-[4-[3-(4-propoxyphenyl)propanoylamino]phenyl]propanoic acid
CID 119252286
3-[4-[2-(1-ethyl-6-oxo-4-phenylpyrimidin-2-yl)ethoxy]phenyl]propanoic acid
CID 91417154
methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
4-[4-(2-methoxyethyl)phenoxy]butanoic acid
CID 43169586

Frequently Asked Questions

What is the IUPAC name of ethane;3-[4-[2-[2-ethyl-5-(methylamino)-6-oxo-4-pent-1-en-2-ylpyrimidin-1-yl]ethoxy]phenyl]propanoic acid;methoxyethane?
The IUPAC name of 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) is ethane;3-[4-[2-[2-ethyl-5-(methylamino)-6-oxo-4-pent-1-en-2-ylpyrimidin-1-yl]ethoxy]phenyl]propanoic acid;methoxyethane.
What is the SMILES notation for ethane;3-[4-[2-[2-ethyl-5-(methylamino)-6-oxo-4-pent-1-en-2-ylpyrimidin-1-yl]ethoxy]phenyl]propanoic acid;methoxyethane?
The canonical SMILES for ethane;3-[4-[2-[2-ethyl-5-(methylamino)-6-oxo-4-pent-1-en-2-ylpyrimidin-1-yl]ethoxy]phenyl]propanoic acid;methoxyethane is C=C(CCC)c1nc(CC)n(CCOc2ccc(CCC(=O)O)cc2)c(=O)c1NC.CC.CCOC.
What is the InChIKey of ethane;3-[4-[2-[2-ethyl-5-(methylamino)-6-oxo-4-pent-1-en-2-ylpyrimidin-1-yl]ethoxy]phenyl]propanoic acid;methoxyethane?
The InChIKey is LZXYTVZHTPXFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4.C3H8O.C2H6/c1-5-7-16(3)21-22(24-4)23(29)26(19(6-2)25-21)14-15-30-18-11-8-17(9-12-18)10-13-20(27)28;1-3-4-2;1-2/h8-9,11-12,24H,3,5-7,10,13-15H2,1-2,4H3,(H,27,28);3H2,1-2H3;1-2H3.
What are the key properties of ethane;3-[4-[2-[2-ethyl-5-(methylamino)-6-oxo-4-pent-1-en-2-ylpyrimidin-1-yl]ethoxy]phenyl]propanoic acid;methoxyethane?
ethane;3-[4-[2-[2-ethyl-5-(methylamino)-6-oxo-4-pent-1-en-2-ylpyrimidin-1-yl]ethoxy]phenyl]propanoic acid;methoxyethane has a molecular weight of 503.68 g/mol, XLogP of 5.44, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[4-[2-[2-ethyl-5-(methylamino)-6-oxo-4-pent-1-en-2-ylpyrimidin-1-yl]ethoxy]phenyl]propanoic acid;methoxyethane is sourced from PubChem (CID 142159560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).