methyl (6S)-6-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate

C18H21ClF2N2O5 — CID 8822170

IUPACmethyl (6S)-6-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)C)C(=O)N[C@H]1c1cc(Cl)c(OC(F)F)c(OC)c1
InChIInChI=1S/C18H21ClF2N2O5/c1-8(2)23-9(3)13(16(24)27-5)14(22-18(23)25)10-6-11(19)15(28-17(20)21)12(7-10)26-4/h6-8,14,17H,1-5H3,(H,22,25)/t14-/m0/s1
InChIKeyAOEPQWRCEAIZPM-AWEZNQCLSA-N
MW418.82 g/mol
LogP3.87
Rot. Bonds6

About methyl (6S)-6-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate

methyl (6S)-6-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8822170) has the molecular formula C18H21ClF2N2O5 and a molecular weight of 418.82 g/mol. Its IUPAC name is methyl (6S)-6-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-6-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8822170
Molecular FormulaC18H21ClF2N2O5
Molecular Weight418.82 g/mol
Exact Mass418.11
IUPAC Namemethyl (6S)-6-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C(C)C)C(=O)N[C@H]1c1cc(Cl)c(OC(F)F)c(OC)c1
InChIInChI=1S/C18H21ClF2N2O5/c1-8(2)23-9(3)13(16(24)27-5)14(22-18(23)25)10-6-11(19)15(28-17(20)21)12(7-10)26-4/h6-8,14,17H,1-5H3,(H,22,25)/t14-/m0/s1
InChIKeyAOEPQWRCEAIZPM-AWEZNQCLSA-N
XLogP3.87
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.82
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (6S)-6-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (6S)-6-(2,6-dichlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449160
methyl (6R)-6-(3-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449148
methyl (6S)-6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449173
methyl (6R)-6-[4-(difluoromethoxy)-3,5-dimethylphenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8822080
4-[[6-[3-(difluoromethoxy)-4-methoxyphenyl]-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]methyl]benzoic acid
CID 55428106
methyl (4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651857
methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 30925314
methyl (6S)-4-methyl-6-(3-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449145
methyl (4S)-4-[3-(difluoromethoxy)-4-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810970
methyl (6R)-3-cyclopropyl-6-[4-(difluoromethoxy)phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 39902566
methyl (4S)-4-[4-(difluoromethoxy)-3,5-dimethylphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8810977
2-methoxyethyl (6S)-6-(4-chlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449184

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6S)-6-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate (CID 8822170) is methyl (6S)-6-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6S)-6-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6S)-6-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C(C)C)C(=O)N[C@H]1c1cc(Cl)c(OC(F)F)c(OC)c1.
What is the InChIKey of methyl (6S)-6-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is AOEPQWRCEAIZPM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21ClF2N2O5/c1-8(2)23-9(3)13(16(24)27-5)14(22-18(23)25)10-6-11(19)15(28-17(20)21)12(7-10)26-4/h6-8,14,17H,1-5H3,(H,22,25)/t14-/m0/s1.
What are the key properties of methyl (6S)-6-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate?
methyl (6S)-6-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 418.82 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-[3-chloro-4-(difluoromethoxy)-5-methoxyphenyl]-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8822170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).