methyl 2-methyl-2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]propanoate

C14H17N3O2 — CID 116895272

IUPACmethyl 2-methyl-2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]propanoate
SMILESCOC(=O)C(C)(C)c1nc(C)cc(-c2cc[nH]c2)n1
InChIInChI=1S/C14H17N3O2/c1-9-7-11(10-5-6-15-8-10)17-12(16-9)14(2,3)13(18)19-4/h5-8,15H,1-4H3
InChIKeySXIOVPVBUUGWDX-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.23
Rot. Bonds3

About methyl 2-methyl-2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]propanoate

methyl 2-methyl-2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]propanoate (PubChem CID 116895272) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 2-methyl-2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]propanoate
PubChem CID116895272
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 2-methyl-2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]propanoate
SMILESCOC(=O)C(C)(C)c1nc(C)cc(-c2cc[nH]c2)n1
InChIInChI=1S/C14H17N3O2/c1-9-7-11(10-5-6-15-8-10)17-12(16-9)14(2,3)13(18)19-4/h5-8,15H,1-4H3
InChIKeySXIOVPVBUUGWDX-UHFFFAOYSA-N
XLogP2.23
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]propanoate?
The IUPAC name of methyl 2-methyl-2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]propanoate (CID 116895272) is methyl 2-methyl-2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]propanoate.
What is the SMILES notation for methyl 2-methyl-2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]propanoate?
The canonical SMILES for methyl 2-methyl-2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]propanoate is COC(=O)C(C)(C)c1nc(C)cc(-c2cc[nH]c2)n1.
What is the InChIKey of methyl 2-methyl-2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]propanoate?
The InChIKey is SXIOVPVBUUGWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-7-11(10-5-6-15-8-10)17-12(16-9)14(2,3)13(18)19-4/h5-8,15H,1-4H3.
What are the key properties of methyl 2-methyl-2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]propanoate?
methyl 2-methyl-2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]propanoate has a molecular weight of 259.31 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-[4-methyl-6-(1H-pyrrol-3-yl)pyrimidin-2-yl]propanoate is sourced from PubChem (CID 116895272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).