methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H18F2N2O4 — CID 8810977

IUPACmethyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(C)c(OC(F)F)c(C)c1
InChIInChI=1S/C16H18F2N2O4/c1-7-5-10(6-8(2)13(7)24-15(17)18)12-11(14(21)23-4)9(3)19-16(22)20-12/h5-6,12,15H,1-4H3,(H2,19,20,22)/t12-/m0/s1
InChIKeyJZDDLDBFKIUOOV-LBPRGKRZSA-N
MW340.33 g/mol
LogP2.71
Rot. Bonds4

About methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 8810977) has the molecular formula C16H18F2N2O4 and a molecular weight of 340.33 g/mol. Its IUPAC name is methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID8810977
Molecular FormulaC16H18F2N2O4
Molecular Weight340.33 g/mol
Exact Mass340.12
IUPAC Namemethyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(C)c(OC(F)F)c(C)c1
InChIInChI=1S/C16H18F2N2O4/c1-7-5-10(6-8(2)13(7)24-15(17)18)12-11(14(21)23-4)9(3)19-16(22)20-12/h5-6,12,15H,1-4H3,(H2,19,20,22)/t12-/m0/s1
InChIKeyJZDDLDBFKIUOOV-LBPRGKRZSA-N
XLogP2.71
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810970
methyl (6R)-6-[4-(difluoromethoxy)-3,5-dimethylphenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8822080
methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9070011
4-[(4R)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]benzoate
CID 7721782
methyl (4R)-4-(4-ethoxy-3-methylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 885753
methyl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 677732
methyl (4S)-4-[4-(dimethylamino)phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 689403
methyl (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 981709
methyl (4S)-6-methyl-2-oxo-4-(4-phenylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 698630
methyl (4S)-4-(6-methoxynaphthalen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810966
methyl (4S)-4-(3-bromo-4,5-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1335604
propan-2-yl (4R)-6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1036098

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 8810977) is methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(C)c(OC(F)F)c(C)c1.
What is the InChIKey of methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JZDDLDBFKIUOOV-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18F2N2O4/c1-7-5-10(6-8(2)13(7)24-15(17)18)12-11(14(21)23-4)9(3)19-16(22)20-12/h5-6,12,15H,1-4H3,(H2,19,20,22)/t12-/m0/s1.
What are the key properties of methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 340.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8810977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).