1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H18F6N2O4 — CID 3098412

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OC(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H18F6N2O4/c1-3-8-29-11-6-4-10(5-7-11)13-12(9(2)25-16(28)26-13)14(27)30-15(17(19,20)21)18(22,23)24/h4-7,13,15H,3,8H2,1-2H3,(H2,25,26,28)
InChIKeyDBKQOQITEVFLQJ-UHFFFAOYSA-N
MW440.34 g/mol
LogP4.14
Rot. Bonds6

About 1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3098412) has the molecular formula C18H18F6N2O4 and a molecular weight of 440.34 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3098412
Molecular FormulaC18H18F6N2O4
Molecular Weight440.34 g/mol
Exact Mass440.12
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OC(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C18H18F6N2O4/c1-3-8-29-11-6-4-10(5-7-11)13-12(9(2)25-16(28)26-13)14(27)30-15(17(19,20)21)18(22,23)24/h4-7,13,15H,3,8H2,1-2H3,(H2,25,26,28)
InChIKeyDBKQOQITEVFLQJ-UHFFFAOYSA-N
XLogP4.14
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethylbutan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131458
butyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7073454
propan-2-yl (4R)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 746979
prop-2-enyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102823
ethyl 4-[4-(2-hydroxyethoxy)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 23928066
2-phenylethyl (4R)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7303824
2,2,3,3,3-pentafluoropropyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7097653
oxolan-2-ylmethyl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854515
propyl 4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855386
2-methoxyethyl 4-[4-[4-[4-[5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]butoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 21235523
cyclohexyl (4S)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1099403
[(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 752625

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3098412) is 1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOc1ccc(C2NC(=O)NC(C)=C2C(=O)OC(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DBKQOQITEVFLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N2O4/c1-3-8-29-11-6-4-10(5-7-11)13-12(9(2)25-16(28)26-13)14(27)30-15(17(19,20)21)18(22,23)24/h4-7,13,15H,3,8H2,1-2H3,(H2,25,26,28).
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 440.34 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3098412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).