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

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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).