lithium 6-methoxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboxylate

C13H18LiN3O4 — CID 175968925

IUPAClithium 6-methoxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboxylate
SMILESCOc1cc(C(=O)[O-])nc(O[C@@H](C)[C@@H]2CCCN2C)n1.[Li+]
InChIInChI=1S/C13H19N3O4.Li/c1-8(10-5-4-6-16(10)2)20-13-14-9(12(17)18)7-11(15-13)19-3;/h7-8,10H,4-6H2,1-3H3,(H,17,18);/q;+1/p-1/t8-,10-;/m0./s1
InChIKeySUAQPZGAFSKFMY-GNAZCLTHSA-M
MW287.24 g/mol
LogP-3.29
Rot. Bonds5

About lithium 6-methoxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboxylate

lithium 6-methoxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboxylate (PubChem CID 175968925) has the molecular formula C13H18LiN3O4 and a molecular weight of 287.24 g/mol. Its IUPAC name is lithium 6-methoxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namelithium 6-methoxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboxylate
PubChem CID175968925
Molecular FormulaC13H18LiN3O4
Molecular Weight287.24 g/mol
Exact Mass287.15
IUPAC Namelithium 6-methoxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboxylate
SMILESCOc1cc(C(=O)[O-])nc(O[C@@H](C)[C@@H]2CCCN2C)n1.[Li+]
InChIInChI=1S/C13H19N3O4.Li/c1-8(10-5-4-6-16(10)2)20-13-14-9(12(17)18)7-11(15-13)19-3;/h7-8,10H,4-6H2,1-3H3,(H,17,18);/q;+1/p-1/t8-,10-;/m0./s1
InChIKeySUAQPZGAFSKFMY-GNAZCLTHSA-M
XLogP-3.29
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 5-3.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze lithium 6-methoxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-piperidin-1-ylpyrimidine-4-carbonitrile
CID 163646145
tert-butyl 4-[6-[(Z)-N'-hydroxycarbamimidoyl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-2,3-dimethylpiperazine-1-carboxylate
CID 168833454
3-[1-(1-methylpiperidin-2-yl)ethoxy]phenol
CID 117095443
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carboxylic acid
CID 162375313
(2,6-dimethoxypyrimidin-4-yl)-[(2S)-2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 95200637
4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonitrile
CID 170183937
tert-butyl (2S)-1-(2,6-dimethoxypyrimidine-4-carbonyl)pyrrolidine-2-carboxylate
CID 20788693
[2-(3,15-dioxa-14-azabicyclo[10.3.0]pentadeca-1(12),13-dien-13-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-morpholin-4-ylmethanone
CID 170029714
3-amino-4-[1-(1-methylpiperidin-2-yl)ethoxy]benzoic acid
CID 117095889
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-7-yl]-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carboxylic acid
CID 162375649
1-(1-methylpyrrolidin-2-yl)ethyl prop-2-enoate
CID 175306856
(6S)-8-[4-chloro-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-2-carbonyl]-1,4-dioxadispiro[4.0.56.45]pentadecan-7-one
CID 168850676

Frequently Asked Questions

What is the IUPAC name of lithium 6-methoxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboxylate?
The IUPAC name of lithium 6-methoxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboxylate (CID 175968925) is lithium 6-methoxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboxylate.
What is the SMILES notation for lithium 6-methoxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboxylate?
The canonical SMILES for lithium 6-methoxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboxylate is COc1cc(C(=O)[O-])nc(O[C@@H](C)[C@@H]2CCCN2C)n1.[Li+].
What is the InChIKey of lithium 6-methoxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboxylate?
The InChIKey is SUAQPZGAFSKFMY-GNAZCLTHSA-M. The full InChI is InChI=1S/C13H19N3O4.Li/c1-8(10-5-4-6-16(10)2)20-13-14-9(12(17)18)7-11(15-13)19-3;/h7-8,10H,4-6H2,1-3H3,(H,17,18);/q;+1/p-1/t8-,10-;/m0./s1.
What are the key properties of lithium 6-methoxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboxylate?
lithium 6-methoxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboxylate has a molecular weight of 287.24 g/mol, XLogP of -3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 6-methoxy-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidine-4-carboxylate is sourced from PubChem (CID 175968925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).