(2S)-2-[[ethyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylic acid

C18H23N5O3 — CID 67427006

IUPAC(2S)-2-[[ethyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCCN(C[C@@H]1CCCN1C(=O)O)c1nc(-c2ccncc2)cc(=O)n1C
InChIInChI=1S/C18H23N5O3/c1-3-22(12-14-5-4-10-23(14)18(25)26)17-20-15(11-16(24)21(17)2)13-6-8-19-9-7-13/h6-9,11,14H,3-5,10,12H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeyWTFGJPWBBMTGRB-AWEZNQCLSA-N
MW357.41 g/mol
LogP1.81
Rot. Bonds5

About (2S)-2-[[ethyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylic acid

(2S)-2-[[ethyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 67427006) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is (2S)-2-[[ethyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[ethyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID67427006
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name(2S)-2-[[ethyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylic acid
SMILESCCN(C[C@@H]1CCCN1C(=O)O)c1nc(-c2ccncc2)cc(=O)n1C
InChIInChI=1S/C18H23N5O3/c1-3-22(12-14-5-4-10-23(14)18(25)26)17-20-15(11-16(24)21(17)2)13-6-8-19-9-7-13/h6-9,11,14H,3-5,10,12H2,1-2H3,(H,25,26)/t14-/m0/s1
InChIKeyWTFGJPWBBMTGRB-AWEZNQCLSA-N
XLogP1.81
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[ethyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[ethyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylic acid (CID 67427006) is (2S)-2-[[ethyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[ethyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[ethyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylic acid is CCN(C[C@@H]1CCCN1C(=O)O)c1nc(-c2ccncc2)cc(=O)n1C.
What is the InChIKey of (2S)-2-[[ethyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is WTFGJPWBBMTGRB-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-3-22(12-14-5-4-10-23(14)18(25)26)17-20-15(11-16(24)21(17)2)13-6-8-19-9-7-13/h6-9,11,14H,3-5,10,12H2,1-2H3,(H,25,26)/t14-/m0/s1.
What are the key properties of (2S)-2-[[ethyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylic acid?
(2S)-2-[[ethyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[ethyl-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 67427006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).