ethyl 3-methyl-2-oxo-4-propyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C18H21F3N2O3 — CID 614356

IUPACethyl 3-methyl-2-oxo-4-propyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(C(F)(F)F)cc2)NC(=O)N1C
InChIInChI=1S/C18H21F3N2O3/c1-4-6-13-14(16(24)26-5-2)15(22-17(25)23(13)3)11-7-9-12(10-8-11)18(19,20)21/h7-10,15H,4-6H2,1-3H3,(H,22,25)
InChIKeyDMQROUDPDOJKNI-UHFFFAOYSA-N
MW370.37 g/mol
LogP4.02
Rot. Bonds5

About ethyl 3-methyl-2-oxo-4-propyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl 3-methyl-2-oxo-4-propyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 614356) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is ethyl 3-methyl-2-oxo-4-propyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-2-oxo-4-propyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID614356
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Nameethyl 3-methyl-2-oxo-4-propyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccc(C(F)(F)F)cc2)NC(=O)N1C
InChIInChI=1S/C18H21F3N2O3/c1-4-6-13-14(16(24)26-5-2)15(22-17(25)23(13)3)11-7-9-12(10-8-11)18(19,20)21/h7-10,15H,4-6H2,1-3H3,(H,22,25)
InChIKeyDMQROUDPDOJKNI-UHFFFAOYSA-N
XLogP4.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-oxo-4-propyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-methyl-2-oxo-4-propyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 614356) is ethyl 3-methyl-2-oxo-4-propyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-methyl-2-oxo-4-propyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-methyl-2-oxo-4-propyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccc(C(F)(F)F)cc2)NC(=O)N1C.
What is the InChIKey of ethyl 3-methyl-2-oxo-4-propyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is DMQROUDPDOJKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-4-6-13-14(16(24)26-5-2)15(22-17(25)23(13)3)11-7-9-12(10-8-11)18(19,20)21/h7-10,15H,4-6H2,1-3H3,(H,22,25).
What are the key properties of ethyl 3-methyl-2-oxo-4-propyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-methyl-2-oxo-4-propyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 370.37 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-oxo-4-propyl-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 614356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).