ethyl 4-phenyl-6-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

C16H22N2O2 — CID 102424164

IUPACethyl 4-phenyl-6-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccccc2)NCN1
InChIInChI=1S/C16H22N2O2/c1-3-8-13-14(16(19)20-4-2)15(18-11-17-13)12-9-6-5-7-10-12/h5-7,9-10,15,17-18H,3-4,8,11H2,1-2H3
InChIKeyFKEGQYJNTOPKAD-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.50
Rot. Bonds5

About ethyl 4-phenyl-6-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate

ethyl 4-phenyl-6-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate (PubChem CID 102424164) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is ethyl 4-phenyl-6-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-phenyl-6-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
PubChem CID102424164
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Nameethyl 4-phenyl-6-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccccc2)NCN1
InChIInChI=1S/C16H22N2O2/c1-3-8-13-14(16(19)20-4-2)15(18-11-17-13)12-9-6-5-7-10-12/h5-7,9-10,15,17-18H,3-4,8,11H2,1-2H3
InChIKeyFKEGQYJNTOPKAD-UHFFFAOYSA-N
XLogP2.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 867966
ethyl 4-(4-methylphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 45258596
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021
ethyl 1-methyl-4-phenyl-6-propyl-4,7-dihydropyrazolo[5,4-b]pyridine-5-carboxylate
CID 141073497
ethyl 4-(4-tert-butylphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51109707
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
ethyl 6-methyl-4-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2737412
ethyl (4S)-4-(2-chlorophenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40699298
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741205
ethyl 3-ethyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6613464
ethyl 6-butyl-2-oxo-4-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845606
ethyl (6S)-3-butyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92970738

Frequently Asked Questions

What is the IUPAC name of ethyl 4-phenyl-6-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-phenyl-6-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate (CID 102424164) is ethyl 4-phenyl-6-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-phenyl-6-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-phenyl-6-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccccc2)NCN1.
What is the InChIKey of ethyl 4-phenyl-6-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
The InChIKey is FKEGQYJNTOPKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-3-8-13-14(16(19)20-4-2)15(18-11-17-13)12-9-6-5-7-10-12/h5-7,9-10,15,17-18H,3-4,8,11H2,1-2H3.
What are the key properties of ethyl 4-phenyl-6-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate?
ethyl 4-phenyl-6-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-phenyl-6-propyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate is sourced from PubChem (CID 102424164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).