methyl (2S)-2-[(2-phenylpyrimidin-4-yl)methylamino]propanoate

C15H17N3O2 — CID 167991231

IUPACmethyl (2S)-2-[(2-phenylpyrimidin-4-yl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1ccnc(-c2ccccc2)n1
InChIInChI=1S/C15H17N3O2/c1-11(15(19)20-2)17-10-13-8-9-16-14(18-13)12-6-4-3-5-7-12/h3-9,11,17H,10H2,1-2H3/t11-/m0/s1
InChIKeyWCWWXTGIQGYQQN-NSHDSACASA-N
MW271.32 g/mol
LogP1.79
Rot. Bonds5

About methyl (2S)-2-[(2-phenylpyrimidin-4-yl)methylamino]propanoate

methyl (2S)-2-[(2-phenylpyrimidin-4-yl)methylamino]propanoate (PubChem CID 167991231) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is methyl (2S)-2-[(2-phenylpyrimidin-4-yl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-phenylpyrimidin-4-yl)methylamino]propanoate
PubChem CID167991231
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Namemethyl (2S)-2-[(2-phenylpyrimidin-4-yl)methylamino]propanoate
SMILESCOC(=O)[C@H](C)NCc1ccnc(-c2ccccc2)n1
InChIInChI=1S/C15H17N3O2/c1-11(15(19)20-2)17-10-13-8-9-16-14(18-13)12-6-4-3-5-7-12/h3-9,11,17H,10H2,1-2H3/t11-/m0/s1
InChIKeyWCWWXTGIQGYQQN-NSHDSACASA-N
XLogP1.79
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-(quinolin-2-ylmethylamino)propanoate
CID 61141163
methyl 2-[(6-methoxy-2-pyridinyl)methylamino]propanoate
CID 63986668
ethane;methyl 2-(benzylamino)propanoate
CID 91349755
methyl 2-(pyrimidin-2-ylmethylamino)propanoate
CID 62699544
methyl 2-(quinolin-4-ylmethylamino)propanoate
CID 55251614
methyl (2S)-2-[(5-phenyl-2H-triazol-4-yl)methylamino]propanoate
CID 63643313
methyl 2-[(2-phenylpyrimidin-5-yl)amino]propanoate
CID 66172915
N-[(2-pyrimidin-2-ylpyrimidin-4-yl)methyl]propan-2-amine
CID 55114824
methyl (2S)-2-[(2-hydroxyphenyl)methylamino]propanoate
CID 43723616
methyl 2-[(3-methyl-2-pyridinyl)methylamino]propanoate
CID 63305760
N-[(2-phenylpyrimidin-4-yl)methyl]butan-1-amine
CID 46785106
methyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate
CID 61018262

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-phenylpyrimidin-4-yl)methylamino]propanoate?
The IUPAC name of methyl (2S)-2-[(2-phenylpyrimidin-4-yl)methylamino]propanoate (CID 167991231) is methyl (2S)-2-[(2-phenylpyrimidin-4-yl)methylamino]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2-phenylpyrimidin-4-yl)methylamino]propanoate?
The canonical SMILES for methyl (2S)-2-[(2-phenylpyrimidin-4-yl)methylamino]propanoate is COC(=O)[C@H](C)NCc1ccnc(-c2ccccc2)n1.
What is the InChIKey of methyl (2S)-2-[(2-phenylpyrimidin-4-yl)methylamino]propanoate?
The InChIKey is WCWWXTGIQGYQQN-NSHDSACASA-N. The full InChI is InChI=1S/C15H17N3O2/c1-11(15(19)20-2)17-10-13-8-9-16-14(18-13)12-6-4-3-5-7-12/h3-9,11,17H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-phenylpyrimidin-4-yl)methylamino]propanoate?
methyl (2S)-2-[(2-phenylpyrimidin-4-yl)methylamino]propanoate has a molecular weight of 271.32 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-phenylpyrimidin-4-yl)methylamino]propanoate is sourced from PubChem (CID 167991231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).