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

C21H22N4O4 — CID 169101446

IUPAC(2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoic acid
SMILESCc1c(Nc2nc(CN[C@H](CO)C(=O)O)cc(=O)[nH]2)cccc1-c1ccccc1
InChIInChI=1S/C21H22N4O4/c1-13-16(14-6-3-2-4-7-14)8-5-9-17(13)24-21-23-15(10-19(27)25-21)11-22-18(12-26)20(28)29/h2-10,18,22,26H,11-12H2,1H3,(H,28,29)(H2,23,24,25,27)/t18-/m1/s1
InChIKeyUPRRLXAPOPGJSI-GOSISDBHSA-N
MW394.43 g/mol
LogP2.02
Rot. Bonds8

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

(2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoic acid (PubChem CID 169101446) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoic acid
PubChem CID169101446
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoic acid
SMILESCc1c(Nc2nc(CN[C@H](CO)C(=O)O)cc(=O)[nH]2)cccc1-c1ccccc1
InChIInChI=1S/C21H22N4O4/c1-13-16(14-6-3-2-4-7-14)8-5-9-17(13)24-21-23-15(10-19(27)25-21)11-22-18(12-26)20(28)29/h2-10,18,22,26H,11-12H2,1H3,(H,28,29)(H2,23,24,25,27)/t18-/m1/s1
InChIKeyUPRRLXAPOPGJSI-GOSISDBHSA-N
XLogP2.02
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoic acid (CID 169101446) is (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoic acid is Cc1c(Nc2nc(CN[C@H](CO)C(=O)O)cc(=O)[nH]2)cccc1-c1ccccc1.
What is the InChIKey of (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoic acid?
The InChIKey is UPRRLXAPOPGJSI-GOSISDBHSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-13-16(14-6-3-2-4-7-14)8-5-9-17(13)24-21-23-15(10-19(27)25-21)11-22-18(12-26)20(28)29/h2-10,18,22,26H,11-12H2,1H3,(H,28,29)(H2,23,24,25,27)/t18-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoic acid?
(2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoic acid has a molecular weight of 394.43 g/mol, XLogP of 2.02, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[[2-(2-methyl-3-phenylanilino)-6-oxo-1H-pyrimidin-4-yl]methylamino]propanoic acid is sourced from PubChem (CID 169101446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).