propan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C15H16F2N2O3 — CID 1233657

IUPACpropan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2c(F)cccc2F)NC(=O)N1
InChIInChI=1S/C15H16F2N2O3/c1-7(2)22-14(20)11-8(3)18-15(21)19-13(11)12-9(16)5-4-6-10(12)17/h4-7,13H,1-3H3,(H2,18,19,21)/t13-/m0/s1
InChIKeyLGPXJRFKOZSTIV-ZDUSSCGKSA-N
MW310.30 g/mol
LogP2.54
Rot. Bonds3

About propan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1233657) has the molecular formula C15H16F2N2O3 and a molecular weight of 310.30 g/mol. Its IUPAC name is propan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1233657
Molecular FormulaC15H16F2N2O3
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Namepropan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@@H](c2c(F)cccc2F)NC(=O)N1
InChIInChI=1S/C15H16F2N2O3/c1-7(2)22-14(20)11-8(3)18-15(21)19-13(11)12-9(16)5-4-6-10(12)17/h4-7,13H,1-3H3,(H2,18,19,21)/t13-/m0/s1
InChIKeyLGPXJRFKOZSTIV-ZDUSSCGKSA-N
XLogP2.54
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl (4R)-4-(2,6-difluorophenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7832282
propan-2-yl 6-(2,6-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4190363
propan-2-yl 4-(3-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854514
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CID 3854390
propan-2-yl 6-methyl-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3152119
propan-2-yl (4R)-4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1161319
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propan-2-yl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 692892
propan-2-yl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2829425
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CID 3723531
propan-2-yl 6-methyl-2-oxo-4-(2,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1233657) is propan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)[C@@H](c2c(F)cccc2F)NC(=O)N1.
What is the InChIKey of propan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LGPXJRFKOZSTIV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16F2N2O3/c1-7(2)22-14(20)11-8(3)18-15(21)19-13(11)12-9(16)5-4-6-10(12)17/h4-7,13H,1-3H3,(H2,18,19,21)/t13-/m0/s1.
What are the key properties of propan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 310.30 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4S)-4-(2,6-difluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1233657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).