ethyl (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoate

C23H26N4O4 — CID 169101440

IUPACethyl (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoate
SMILESCCOC(=O)[C@@H](CO)NCc1cc(=O)[nH]c(Nc2cccc(-c3ccccc3)c2C)n1
InChIInChI=1S/C23H26N4O4/c1-3-31-22(30)20(14-28)24-13-17-12-21(29)27-23(25-17)26-19-11-7-10-18(15(19)2)16-8-5-4-6-9-16/h4-12,20,24,28H,3,13-14H2,1-2H3,(H2,25,26,27,29)/t20-/m1/s1
InChIKeyONRMWCSIRNQWKC-HXUWFJFHSA-N
MW422.49 g/mol
LogP2.50
Rot. Bonds9

About ethyl (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoate

ethyl (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoate (PubChem CID 169101440) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is ethyl (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoate
PubChem CID169101440
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Nameethyl (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoate
SMILESCCOC(=O)[C@@H](CO)NCc1cc(=O)[nH]c(Nc2cccc(-c3ccccc3)c2C)n1
InChIInChI=1S/C23H26N4O4/c1-3-31-22(30)20(14-28)24-13-17-12-21(29)27-23(25-17)26-19-11-7-10-18(15(19)2)16-8-5-4-6-9-16/h4-12,20,24,28H,3,13-14H2,1-2H3,(H2,25,26,27,29)/t20-/m1/s1
InChIKeyONRMWCSIRNQWKC-HXUWFJFHSA-N
XLogP2.50
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoate?
The IUPAC name of ethyl (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoate (CID 169101440) is ethyl (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoate.
What is the SMILES notation for ethyl (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoate?
The canonical SMILES for ethyl (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoate is CCOC(=O)[C@@H](CO)NCc1cc(=O)[nH]c(Nc2cccc(-c3ccccc3)c2C)n1.
What is the InChIKey of ethyl (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoate?
The InChIKey is ONRMWCSIRNQWKC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-3-31-22(30)20(14-28)24-13-17-12-21(29)27-23(25-17)26-19-11-7-10-18(15(19)2)16-8-5-4-6-9-16/h4-12,20,24,28H,3,13-14H2,1-2H3,(H2,25,26,27,29)/t20-/m1/s1.
What are the key properties of ethyl (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoate?
ethyl (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoate has a molecular weight of 422.49 g/mol, XLogP of 2.50, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoate is sourced from PubChem (CID 169101440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).