ethyl 6-oxo-2-(2-propan-2-yloxyphenyl)-1H-pyrimidine-5-carboxylate

C16H18N2O4 — CID 12535802

IUPACethyl 6-oxo-2-(2-propan-2-yloxyphenyl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2OC(C)C)[nH]c1=O
InChIInChI=1S/C16H18N2O4/c1-4-21-16(20)12-9-17-14(18-15(12)19)11-7-5-6-8-13(11)22-10(2)3/h5-10H,4H2,1-3H3,(H,17,18,19)
InChIKeyHJJTUMWNCSKZNW-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.40
Rot. Bonds5

About ethyl 6-oxo-2-(2-propan-2-yloxyphenyl)-1H-pyrimidine-5-carboxylate

ethyl 6-oxo-2-(2-propan-2-yloxyphenyl)-1H-pyrimidine-5-carboxylate (PubChem CID 12535802) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is ethyl 6-oxo-2-(2-propan-2-yloxyphenyl)-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-oxo-2-(2-propan-2-yloxyphenyl)-1H-pyrimidine-5-carboxylate
PubChem CID12535802
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Nameethyl 6-oxo-2-(2-propan-2-yloxyphenyl)-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2OC(C)C)[nH]c1=O
InChIInChI=1S/C16H18N2O4/c1-4-21-16(20)12-9-17-14(18-15(12)19)11-7-5-6-8-13(11)22-10(2)3/h5-10H,4H2,1-3H3,(H,17,18,19)
InChIKeyHJJTUMWNCSKZNW-UHFFFAOYSA-N
XLogP2.40
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-oxo-2-(2-propan-2-yloxyphenyl)-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-oxo-2-(2-propan-2-yloxyphenyl)-1H-pyrimidine-5-carboxylate (CID 12535802) is ethyl 6-oxo-2-(2-propan-2-yloxyphenyl)-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-oxo-2-(2-propan-2-yloxyphenyl)-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-oxo-2-(2-propan-2-yloxyphenyl)-1H-pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2OC(C)C)[nH]c1=O.
What is the InChIKey of ethyl 6-oxo-2-(2-propan-2-yloxyphenyl)-1H-pyrimidine-5-carboxylate?
The InChIKey is HJJTUMWNCSKZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-4-21-16(20)12-9-17-14(18-15(12)19)11-7-5-6-8-13(11)22-10(2)3/h5-10H,4H2,1-3H3,(H,17,18,19).
What are the key properties of ethyl 6-oxo-2-(2-propan-2-yloxyphenyl)-1H-pyrimidine-5-carboxylate?
ethyl 6-oxo-2-(2-propan-2-yloxyphenyl)-1H-pyrimidine-5-carboxylate has a molecular weight of 302.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-oxo-2-(2-propan-2-yloxyphenyl)-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 12535802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).