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

C22H24N4O4 — CID 168868880

IUPAC(2R)-3-hydroxy-2-[[6-methoxy-2-(2-methyl-3-phenylanilino)pyrimidin-4-yl]methylamino]propanoic acid
SMILESCOc1cc(CN[C@H](CO)C(=O)O)nc(Nc2cccc(-c3ccccc3)c2C)n1
InChIInChI=1S/C22H24N4O4/c1-14-17(15-7-4-3-5-8-15)9-6-10-18(14)25-22-24-16(11-20(26-22)30-2)12-23-19(13-27)21(28)29/h3-11,19,23,27H,12-13H2,1-2H3,(H,28,29)(H,24,25,26)/t19-/m1/s1
InChIKeyQSHNMTVUJAVARU-LJQANCHMSA-N
MW408.46 g/mol
LogP2.74
Rot. Bonds9

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

(2R)-3-hydroxy-2-[[6-methoxy-2-(2-methyl-3-phenylanilino)pyrimidin-4-yl]methylamino]propanoic acid (PubChem CID 168868880) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[[6-methoxy-2-(2-methyl-3-phenylanilino)pyrimidin-4-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[[6-methoxy-2-(2-methyl-3-phenylanilino)pyrimidin-4-yl]methylamino]propanoic acid
PubChem CID168868880
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Name(2R)-3-hydroxy-2-[[6-methoxy-2-(2-methyl-3-phenylanilino)pyrimidin-4-yl]methylamino]propanoic acid
SMILESCOc1cc(CN[C@H](CO)C(=O)O)nc(Nc2cccc(-c3ccccc3)c2C)n1
InChIInChI=1S/C22H24N4O4/c1-14-17(15-7-4-3-5-8-15)9-6-10-18(14)25-22-24-16(11-20(26-22)30-2)12-23-19(13-27)21(28)29/h3-11,19,23,27H,12-13H2,1-2H3,(H,28,29)(H,24,25,26)/t19-/m1/s1
InChIKeyQSHNMTVUJAVARU-LJQANCHMSA-N
XLogP2.74
TPSA116.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[[6-methoxy-2-(2-methyl-3-phenylanilino)pyrimidin-4-yl]methylamino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[[6-methoxy-2-(2-methyl-3-phenylanilino)pyrimidin-4-yl]methylamino]propanoic acid (CID 168868880) is (2R)-3-hydroxy-2-[[6-methoxy-2-(2-methyl-3-phenylanilino)pyrimidin-4-yl]methylamino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[[6-methoxy-2-(2-methyl-3-phenylanilino)pyrimidin-4-yl]methylamino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[[6-methoxy-2-(2-methyl-3-phenylanilino)pyrimidin-4-yl]methylamino]propanoic acid is COc1cc(CN[C@H](CO)C(=O)O)nc(Nc2cccc(-c3ccccc3)c2C)n1.
What is the InChIKey of (2R)-3-hydroxy-2-[[6-methoxy-2-(2-methyl-3-phenylanilino)pyrimidin-4-yl]methylamino]propanoic acid?
The InChIKey is QSHNMTVUJAVARU-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-14-17(15-7-4-3-5-8-15)9-6-10-18(14)25-22-24-16(11-20(26-22)30-2)12-23-19(13-27)21(28)29/h3-11,19,23,27H,12-13H2,1-2H3,(H,28,29)(H,24,25,26)/t19-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[[6-methoxy-2-(2-methyl-3-phenylanilino)pyrimidin-4-yl]methylamino]propanoic acid?
(2R)-3-hydroxy-2-[[6-methoxy-2-(2-methyl-3-phenylanilino)pyrimidin-4-yl]methylamino]propanoic acid has a molecular weight of 408.46 g/mol, XLogP of 2.74, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[[6-methoxy-2-(2-methyl-3-phenylanilino)pyrimidin-4-yl]methylamino]propanoic acid is sourced from PubChem (CID 168868880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).