ethyl 5-(2,3-dimethylphenyl)-2-(hydroxymethyl)pyrimidine-4-carboxylate

C16H18N2O3 — CID 20738505

IUPACethyl 5-(2,3-dimethylphenyl)-2-(hydroxymethyl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(CO)ncc1-c1cccc(C)c1C
InChIInChI=1S/C16H18N2O3/c1-4-21-16(20)15-13(8-17-14(9-19)18-15)12-7-5-6-10(2)11(12)3/h5-8,19H,4,9H2,1-3H3
InChIKeyYAYDPWNSPVAXDA-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.43
Rot. Bonds4

About ethyl 5-(2,3-dimethylphenyl)-2-(hydroxymethyl)pyrimidine-4-carboxylate

ethyl 5-(2,3-dimethylphenyl)-2-(hydroxymethyl)pyrimidine-4-carboxylate (PubChem CID 20738505) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is ethyl 5-(2,3-dimethylphenyl)-2-(hydroxymethyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2,3-dimethylphenyl)-2-(hydroxymethyl)pyrimidine-4-carboxylate
PubChem CID20738505
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nameethyl 5-(2,3-dimethylphenyl)-2-(hydroxymethyl)pyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(CO)ncc1-c1cccc(C)c1C
InChIInChI=1S/C16H18N2O3/c1-4-21-16(20)15-13(8-17-14(9-19)18-15)12-7-5-6-10(2)11(12)3/h5-8,19H,4,9H2,1-3H3
InChIKeyYAYDPWNSPVAXDA-UHFFFAOYSA-N
XLogP2.43
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2,3-dimethylphenyl)-2-(hydroxymethyl)pyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-(2,3-dimethylphenyl)-2-(hydroxymethyl)pyrimidine-4-carboxylate (CID 20738505) is ethyl 5-(2,3-dimethylphenyl)-2-(hydroxymethyl)pyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-(2,3-dimethylphenyl)-2-(hydroxymethyl)pyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-(2,3-dimethylphenyl)-2-(hydroxymethyl)pyrimidine-4-carboxylate is CCOC(=O)c1nc(CO)ncc1-c1cccc(C)c1C.
What is the InChIKey of ethyl 5-(2,3-dimethylphenyl)-2-(hydroxymethyl)pyrimidine-4-carboxylate?
The InChIKey is YAYDPWNSPVAXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-4-21-16(20)15-13(8-17-14(9-19)18-15)12-7-5-6-10(2)11(12)3/h5-8,19H,4,9H2,1-3H3.
What are the key properties of ethyl 5-(2,3-dimethylphenyl)-2-(hydroxymethyl)pyrimidine-4-carboxylate?
ethyl 5-(2,3-dimethylphenyl)-2-(hydroxymethyl)pyrimidine-4-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2,3-dimethylphenyl)-2-(hydroxymethyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 20738505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).