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

C17H18F3N3O4 — CID 14801752

IUPACpropan-2-yl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2C(F)(F)F)N(C(N)=O)C(=O)N1
InChIInChI=1S/C17H18F3N3O4/c1-8(2)27-14(24)12-9(3)22-16(26)23(15(21)25)13(12)10-6-4-5-7-11(10)17(18,19)20/h4-8,13H,1-3H3,(H2,21,25)(H,22,26)
InChIKeyLFRCBGUYFGOVRU-UHFFFAOYSA-N
MW385.34 g/mol
LogP3.08
Rot. Bonds3

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

propan-2-yl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 14801752) has the molecular formula C17H18F3N3O4 and a molecular weight of 385.34 g/mol. Its IUPAC name is propan-2-yl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
PubChem CID14801752
Molecular FormulaC17H18F3N3O4
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Namepropan-2-yl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccccc2C(F)(F)F)N(C(N)=O)C(=O)N1
InChIInChI=1S/C17H18F3N3O4/c1-8(2)27-14(24)12-9(3)22-16(26)23(15(21)25)13(12)10-6-4-5-7-11(10)17(18,19)20/h4-8,13H,1-3H3,(H2,21,25)(H,22,26)
InChIKeyLFRCBGUYFGOVRU-UHFFFAOYSA-N
XLogP3.08
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate (CID 14801752) is propan-2-yl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccccc2C(F)(F)F)N(C(N)=O)C(=O)N1.
What is the InChIKey of propan-2-yl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is LFRCBGUYFGOVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-8(2)27-14(24)12-9(3)22-16(26)23(15(21)25)13(12)10-6-4-5-7-11(10)17(18,19)20/h4-8,13H,1-3H3,(H2,21,25)(H,22,26).
What are the key properties of propan-2-yl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate?
propan-2-yl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 385.34 g/mol, XLogP of 3.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-carbamoyl-6-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 14801752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).