methyl 5-(2-pyridin-3-ylethyl)pyrimidine-2-carboxylate

C13H13N3O2 — CID 162753381

IUPACmethyl 5-(2-pyridin-3-ylethyl)pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(CCc2cccnc2)cn1
InChIInChI=1S/C13H13N3O2/c1-18-13(17)12-15-8-11(9-16-12)5-4-10-3-2-6-14-7-10/h2-3,6-9H,4-5H2,1H3
InChIKeyQNYUXAQHVCPVCF-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.44
Rot. Bonds4

About methyl 5-(2-pyridin-3-ylethyl)pyrimidine-2-carboxylate

methyl 5-(2-pyridin-3-ylethyl)pyrimidine-2-carboxylate (PubChem CID 162753381) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is methyl 5-(2-pyridin-3-ylethyl)pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2-pyridin-3-ylethyl)pyrimidine-2-carboxylate
PubChem CID162753381
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Namemethyl 5-(2-pyridin-3-ylethyl)pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(CCc2cccnc2)cn1
InChIInChI=1S/C13H13N3O2/c1-18-13(17)12-15-8-11(9-16-12)5-4-10-3-2-6-14-7-10/h2-3,6-9H,4-5H2,1H3
InChIKeyQNYUXAQHVCPVCF-UHFFFAOYSA-N
XLogP1.44
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
methyl 2-oxo-2-(2-pyridin-3-ylethylamino)acetate
CID 112616794
methyl 6-(2-pyridin-3-ylethylamino)pyrazine-2-carboxylate
CID 66456102
methyl N-(4-pyridin-3-ylbutyl)carbamate
CID 110661300
methyl 2-(pyridin-3-ylmethylamino)-1,3-thiazole-5-carboxylate
CID 80572026
(111C)methyl pyridine-3-carboxylate
CID 11309537
methyl 4-(pyridin-3-ylmethylamino)pyridine-2-carboxylate
CID 66008856
2-[(2-methylpropan-2-yl)oxy]-N-(2-pyridin-3-ylethyl)acetamide
CID 112605093
methyl 4-oxo-4-(2-pyridin-3-ylethylamino)butanoate
CID 115174685
methyl 3-(pyridin-3-ylmethyl)imidazole-4-carboxylate
CID 24828316
trimethoxy(2-pyridin-3-ylethyl)silane
CID 59906767

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-pyridin-3-ylethyl)pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-(2-pyridin-3-ylethyl)pyrimidine-2-carboxylate (CID 162753381) is methyl 5-(2-pyridin-3-ylethyl)pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-(2-pyridin-3-ylethyl)pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-(2-pyridin-3-ylethyl)pyrimidine-2-carboxylate is COC(=O)c1ncc(CCc2cccnc2)cn1.
What is the InChIKey of methyl 5-(2-pyridin-3-ylethyl)pyrimidine-2-carboxylate?
The InChIKey is QNYUXAQHVCPVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-18-13(17)12-15-8-11(9-16-12)5-4-10-3-2-6-14-7-10/h2-3,6-9H,4-5H2,1H3.
What are the key properties of methyl 5-(2-pyridin-3-ylethyl)pyrimidine-2-carboxylate?
methyl 5-(2-pyridin-3-ylethyl)pyrimidine-2-carboxylate has a molecular weight of 243.27 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-pyridin-3-ylethyl)pyrimidine-2-carboxylate is sourced from PubChem (CID 162753381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).