propan-2-yl 3-benzyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C24H24FN5O3 — CID 42939706

IUPACpropan-2-yl 3-benzyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(-n3cncn3)c(F)c2)NC(=O)N1Cc1ccccc1
InChIInChI=1S/C24H24FN5O3/c1-15(2)33-23(31)21-16(3)29(12-17-7-5-4-6-8-17)24(32)28-22(21)18-9-10-20(19(25)11-18)30-14-26-13-27-30/h4-11,13-15,22H,12H2,1-3H3,(H,28,32)
InChIKeyJDVXZMFZVSEFRU-UHFFFAOYSA-N
MW449.49 g/mol
LogP3.90
Rot. Bonds6

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

propan-2-yl 3-benzyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42939706) has the molecular formula C24H24FN5O3 and a molecular weight of 449.49 g/mol. Its IUPAC name is propan-2-yl 3-benzyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-benzyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42939706
Molecular FormulaC24H24FN5O3
Molecular Weight449.49 g/mol
Exact Mass449.19
IUPAC Namepropan-2-yl 3-benzyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2ccc(-n3cncn3)c(F)c2)NC(=O)N1Cc1ccccc1
InChIInChI=1S/C24H24FN5O3/c1-15(2)33-23(31)21-16(3)29(12-17-7-5-4-6-8-17)24(32)28-22(21)18-9-10-20(19(25)11-18)30-14-26-13-27-30/h4-11,13-15,22H,12H2,1-3H3,(H,28,32)
InChIKeyJDVXZMFZVSEFRU-UHFFFAOYSA-N
XLogP3.90
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-benzyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 3-benzyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42939706) is propan-2-yl 3-benzyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 3-benzyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 3-benzyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2ccc(-n3cncn3)c(F)c2)NC(=O)N1Cc1ccccc1.
What is the InChIKey of propan-2-yl 3-benzyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is JDVXZMFZVSEFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O3/c1-15(2)33-23(31)21-16(3)29(12-17-7-5-4-6-8-17)24(32)28-22(21)18-9-10-20(19(25)11-18)30-14-26-13-27-30/h4-11,13-15,22H,12H2,1-3H3,(H,28,32).
What are the key properties of propan-2-yl 3-benzyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl 3-benzyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 449.49 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-benzyl-6-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42939706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).