sodium 6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylate

C15H21N4NaO2 — CID 58305433

IUPACsodium 6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylate
SMILESCc1cc(C(=O)[O-])nc(N2CCC(N3CCCC3)CC2)n1.[Na+]
InChIInChI=1S/C15H22N4O2.Na/c1-11-10-13(14(20)21)17-15(16-11)19-8-4-12(5-9-19)18-6-2-3-7-18;/h10,12H,2-9H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyKLJVINOHIFQADP-UHFFFAOYSA-M
MW312.35 g/mol
LogP-2.78
Rot. Bonds3

About sodium 6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylate

sodium 6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylate (PubChem CID 58305433) has the molecular formula C15H21N4NaO2 and a molecular weight of 312.35 g/mol. Its IUPAC name is sodium 6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namesodium 6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylate
PubChem CID58305433
Molecular FormulaC15H21N4NaO2
Molecular Weight312.35 g/mol
Exact Mass312.16
IUPAC Namesodium 6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylate
SMILESCc1cc(C(=O)[O-])nc(N2CCC(N3CCCC3)CC2)n1.[Na+]
InChIInChI=1S/C15H22N4O2.Na/c1-11-10-13(14(20)21)17-15(16-11)19-8-4-12(5-9-19)18-6-2-3-7-18;/h10,12H,2-9H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyKLJVINOHIFQADP-UHFFFAOYSA-M
XLogP-2.78
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 5-2.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of sodium 6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylate?
The IUPAC name of sodium 6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylate (CID 58305433) is sodium 6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylate.
What is the SMILES notation for sodium 6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylate?
The canonical SMILES for sodium 6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylate is Cc1cc(C(=O)[O-])nc(N2CCC(N3CCCC3)CC2)n1.[Na+].
What is the InChIKey of sodium 6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylate?
The InChIKey is KLJVINOHIFQADP-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22N4O2.Na/c1-11-10-13(14(20)21)17-15(16-11)19-8-4-12(5-9-19)18-6-2-3-7-18;/h10,12H,2-9H2,1H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylate?
sodium 6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylate has a molecular weight of 312.35 g/mol, XLogP of -2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylate is sourced from PubChem (CID 58305433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).