(2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid

C13H17N3O4 — CID 61137558

IUPAC(2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H17N3O4/c1-7-9(8(2)15-13(20)14-7)6-11(17)16-5-3-4-10(16)12(18)19/h10H,3-6H2,1-2H3,(H,18,19)(H,14,15,20)/t10-/m0/s1
InChIKeyQWVMAWFAAXMUAQ-JTQLQIEISA-N
MW279.30 g/mol
LogP0.00
Rot. Bonds3

About (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid

(2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 61137558) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID61137558
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C13H17N3O4/c1-7-9(8(2)15-13(20)14-7)6-11(17)16-5-3-4-10(16)12(18)19/h10H,3-6H2,1-2H3,(H,18,19)(H,14,15,20)/t10-/m0/s1
InChIKeyQWVMAWFAAXMUAQ-JTQLQIEISA-N
XLogP0.00
TPSA103.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

5-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 9406447
3-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359556
5-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 102784992
4,6-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)-1H-pyrimidin-2-one
CID 60692290
1-[2-(4-methyl-6-oxo-2-pyridin-4-yl-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 137010231
(2S)-1-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperidine-2-carboxylic acid
CID 66264676
4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-2-one
CID 60692369
5-[2-[4-(1-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 106837071
4,6-dimethyl-5-(2-morpholin-4-yl-2-oxoethyl)-1H-pyrimidin-2-one
CID 60675896
5-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 114680293
5-[2-(3-hydroxy-4-methylpiperidin-1-yl)-2-oxoethyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 102958620
(2R)-1-[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119370730

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid (CID 61137558) is (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid is Cc1nc(=O)[nH]c(C)c1CC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QWVMAWFAAXMUAQ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H17N3O4/c1-7-9(8(2)15-13(20)14-7)6-11(17)16-5-3-4-10(16)12(18)19/h10H,3-6H2,1-2H3,(H,18,19)(H,14,15,20)/t10-/m0/s1.
What are the key properties of (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61137558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).