methyl 4-(3,3-dimethylpiperidin-1-yl)pyrimidine-5-carboxylate

C13H19N3O2 — CID 114214438

IUPACmethyl 4-(3,3-dimethylpiperidin-1-yl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1N1CCCC(C)(C)C1
InChIInChI=1S/C13H19N3O2/c1-13(2)5-4-6-16(8-13)11-10(12(17)18-3)7-14-9-15-11/h7,9H,4-6,8H2,1-3H3
InChIKeyLRXSIEKXDUMFOK-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.89
Rot. Bonds2

About methyl 4-(3,3-dimethylpiperidin-1-yl)pyrimidine-5-carboxylate

methyl 4-(3,3-dimethylpiperidin-1-yl)pyrimidine-5-carboxylate (PubChem CID 114214438) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 4-(3,3-dimethylpiperidin-1-yl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3,3-dimethylpiperidin-1-yl)pyrimidine-5-carboxylate
PubChem CID114214438
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Namemethyl 4-(3,3-dimethylpiperidin-1-yl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cncnc1N1CCCC(C)(C)C1
InChIInChI=1S/C13H19N3O2/c1-13(2)5-4-6-16(8-13)11-10(12(17)18-3)7-14-9-15-11/h7,9H,4-6,8H2,1-3H3
InChIKeyLRXSIEKXDUMFOK-UHFFFAOYSA-N
XLogP1.89
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,3-dimethylpiperidin-1-yl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3,3-dimethylpiperidin-1-yl)pyrimidine-5-carboxylate (CID 114214438) is methyl 4-(3,3-dimethylpiperidin-1-yl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3,3-dimethylpiperidin-1-yl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3,3-dimethylpiperidin-1-yl)pyrimidine-5-carboxylate is COC(=O)c1cncnc1N1CCCC(C)(C)C1.
What is the InChIKey of methyl 4-(3,3-dimethylpiperidin-1-yl)pyrimidine-5-carboxylate?
The InChIKey is LRXSIEKXDUMFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(2)5-4-6-16(8-13)11-10(12(17)18-3)7-14-9-15-11/h7,9H,4-6,8H2,1-3H3.
What are the key properties of methyl 4-(3,3-dimethylpiperidin-1-yl)pyrimidine-5-carboxylate?
methyl 4-(3,3-dimethylpiperidin-1-yl)pyrimidine-5-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,3-dimethylpiperidin-1-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 114214438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).