ethyl 4-(2-methylpropyl)-2-phenylpyrimidine-5-carboxylate

C17H20N2O2 — CID 162643902

IUPACethyl 4-(2-methylpropyl)-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1CC(C)C
InChIInChI=1S/C17H20N2O2/c1-4-21-17(20)14-11-18-16(13-8-6-5-7-9-13)19-15(14)10-12(2)3/h5-9,11-12H,4,10H2,1-3H3
InChIKeyXIGRXGBGXPNZHU-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.52
Rot. Bonds5

About ethyl 4-(2-methylpropyl)-2-phenylpyrimidine-5-carboxylate

ethyl 4-(2-methylpropyl)-2-phenylpyrimidine-5-carboxylate (PubChem CID 162643902) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethyl 4-(2-methylpropyl)-2-phenylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-methylpropyl)-2-phenylpyrimidine-5-carboxylate
PubChem CID162643902
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Nameethyl 4-(2-methylpropyl)-2-phenylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)nc1CC(C)C
InChIInChI=1S/C17H20N2O2/c1-4-21-17(20)14-11-18-16(13-8-6-5-7-9-13)19-15(14)10-12(2)3/h5-9,11-12H,4,10H2,1-3H3
InChIKeyXIGRXGBGXPNZHU-UHFFFAOYSA-N
XLogP3.52
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-(2-methylpropyl)-2-phenylpyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methylpropyl)-2-phenylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(2-methylpropyl)-2-phenylpyrimidine-5-carboxylate (CID 162643902) is ethyl 4-(2-methylpropyl)-2-phenylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(2-methylpropyl)-2-phenylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(2-methylpropyl)-2-phenylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)nc1CC(C)C.
What is the InChIKey of ethyl 4-(2-methylpropyl)-2-phenylpyrimidine-5-carboxylate?
The InChIKey is XIGRXGBGXPNZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-4-21-17(20)14-11-18-16(13-8-6-5-7-9-13)19-15(14)10-12(2)3/h5-9,11-12H,4,10H2,1-3H3.
What are the key properties of ethyl 4-(2-methylpropyl)-2-phenylpyrimidine-5-carboxylate?
ethyl 4-(2-methylpropyl)-2-phenylpyrimidine-5-carboxylate has a molecular weight of 284.36 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methylpropyl)-2-phenylpyrimidine-5-carboxylate is sourced from PubChem (CID 162643902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).