2-[2-[[(3R)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid

C21H19N5O3 — CID 95863245

IUPAC2-[2-[[(3R)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCc1cccc(N2C[C@H](Nc3nccc(-c4cc(C(=O)O)ccn4)n3)CC2=O)c1
InChIInChI=1S/C21H19N5O3/c1-13-3-2-4-16(9-13)26-12-15(11-19(26)27)24-21-23-8-6-17(25-21)18-10-14(20(28)29)5-7-22-18/h2-10,15H,11-12H2,1H3,(H,28,29)(H,23,24,25)/t15-/m1/s1
InChIKeyJTVJJUCOFXULAM-OAHLLOKOSA-N
MW389.42 g/mol
LogP2.76
Rot. Bonds5

About 2-[2-[[(3R)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-[[(3R)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 95863245) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 2-[2-[[(3R)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[(3R)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID95863245
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name2-[2-[[(3R)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESCc1cccc(N2C[C@H](Nc3nccc(-c4cc(C(=O)O)ccn4)n3)CC2=O)c1
InChIInChI=1S/C21H19N5O3/c1-13-3-2-4-16(9-13)26-12-15(11-19(26)27)24-21-23-8-6-17(25-21)18-10-14(20(28)29)5-7-22-18/h2-10,15H,11-12H2,1H3,(H,28,29)(H,23,24,25)/t15-/m1/s1
InChIKeyJTVJJUCOFXULAM-OAHLLOKOSA-N
XLogP2.76
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[(3R)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

N-[(3S)-1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide
CID 7547623
2-[1-(3-methylphenyl)triazol-4-yl]pyridine-4-carboxylic acid
CID 122191456
2-(3-methyl-1,2-oxazol-5-yl)-N-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]acetamide
CID 91768696
(4R)-1-(3-methylphenyl)-4-[(5-propyl-1,3,4-oxadiazol-2-yl)amino]pyrrolidin-2-one
CID 97202496
2-(3-methylphenyl)-N-[(3S)-5-oxo-1-phenylpyrrolidin-3-yl]acetamide
CID 7254986
1-[3-(2-methylpyrimidin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691246
(3R)-N-methyl-1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 28892198
N-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide
CID 7564037
N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide
CID 16822230
N-[(3S)-1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]-3-methylbenzamide
CID 7548914
1-(3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 17120547
1-(3-methylphenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 17120609

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3R)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[[(3R)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 95863245) is 2-[2-[[(3R)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[(3R)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[[(3R)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid is Cc1cccc(N2C[C@H](Nc3nccc(-c4cc(C(=O)O)ccn4)n3)CC2=O)c1.
What is the InChIKey of 2-[2-[[(3R)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is JTVJJUCOFXULAM-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-13-3-2-4-16(9-13)26-12-15(11-19(26)27)24-21-23-8-6-17(25-21)18-10-14(20(28)29)5-7-22-18/h2-10,15H,11-12H2,1H3,(H,28,29)(H,23,24,25)/t15-/m1/s1.
What are the key properties of 2-[2-[[(3R)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-[[(3R)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 389.42 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3R)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino]pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 95863245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).