propan-2-yl 6-(2,6-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C16H18F2N2O3 — CID 4190363

IUPACpropan-2-yl 6-(2,6-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2c(F)cccc2F)NC(=O)N1C
InChIInChI=1S/C16H18F2N2O3/c1-8(2)23-15(21)12-9(3)20(4)16(22)19-14(12)13-10(17)6-5-7-11(13)18/h5-8,14H,1-4H3,(H,19,22)
InChIKeyWDRMFFRWHVOYLP-UHFFFAOYSA-N
MW324.33 g/mol
LogP2.89
Rot. Bonds3

About propan-2-yl 6-(2,6-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl 6-(2,6-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4190363) has the molecular formula C16H18F2N2O3 and a molecular weight of 324.33 g/mol. Its IUPAC name is propan-2-yl 6-(2,6-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-(2,6-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID4190363
Molecular FormulaC16H18F2N2O3
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Namepropan-2-yl 6-(2,6-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2c(F)cccc2F)NC(=O)N1C
InChIInChI=1S/C16H18F2N2O3/c1-8(2)23-15(21)12-9(3)20(4)16(22)19-14(12)13-10(17)6-5-7-11(13)18/h5-8,14H,1-4H3,(H,19,22)
InChIKeyWDRMFFRWHVOYLP-UHFFFAOYSA-N
XLogP2.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1233657
propan-2-yl (4R)-4-(2,6-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7832282
cyclohexyl 6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3883922
propan-2-yl 6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42753244
6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-5-(4-methylpentanoyl)-1,6-dihydropyrimidin-2-one
CID 59544077
2-ethylsulfanylethyl (6R)-6-(2-chloro-6-fluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7013132
methyl (6S)-6-(2,6-difluorophenyl)-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41037130
ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651048
ethyl (6S)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651049
propan-2-yl (6R)-3-benzyl-6-(2-fluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2304044
propan-2-yl (6S)-6-(3-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2321983
propan-2-yl (6S)-6-[3-[(3-methoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93097971

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-(2,6-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-(2,6-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 4190363) is propan-2-yl 6-(2,6-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-(2,6-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-(2,6-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)C(c2c(F)cccc2F)NC(=O)N1C.
What is the InChIKey of propan-2-yl 6-(2,6-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is WDRMFFRWHVOYLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N2O3/c1-8(2)23-15(21)12-9(3)20(4)16(22)19-14(12)13-10(17)6-5-7-11(13)18/h5-8,14H,1-4H3,(H,19,22).
What are the key properties of propan-2-yl 6-(2,6-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl 6-(2,6-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-(2,6-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4190363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).