propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C17H19F3N2O3 — CID 4647667

IUPACpropan-2-yl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(C(F)(F)F)cc2)NC(=O)N1C
InChIInChI=1S/C17H19F3N2O3/c1-9(2)25-15(23)13-10(3)22(4)16(24)21-14(13)11-5-7-12(8-6-11)17(18,19)20/h5-9,14H,1-4H3,(H,21,24)
InChIKeyILNMQJYBKJFSOP-UHFFFAOYSA-N
MW356.34 g/mol
LogP3.63
Rot. Bonds3

About propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4647667) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID4647667
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Namepropan-2-yl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(C(F)(F)F)cc2)NC(=O)N1C
InChIInChI=1S/C17H19F3N2O3/c1-9(2)25-15(23)13-10(3)22(4)16(24)21-14(13)11-5-7-12(8-6-11)17(18,19)20/h5-9,14H,1-4H3,(H,21,24)
InChIKeyILNMQJYBKJFSOP-UHFFFAOYSA-N
XLogP3.63
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 4647667) is propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(C(F)(F)F)cc2)NC(=O)N1C.
What is the InChIKey of propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ILNMQJYBKJFSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-9(2)25-15(23)13-10(3)22(4)16(24)21-14(13)11-5-7-12(8-6-11)17(18,19)20/h5-9,14H,1-4H3,(H,21,24).
What are the key properties of propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 356.34 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4647667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).