methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate

C18H22F2N2O5 — CID 8822634

IUPACmethyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
SMILESCCOc1cc([C@@H]2C(C(=O)OC)=C(C)N(C)C(=O)N2C)ccc1OC(F)F
InChIInChI=1S/C18H22F2N2O5/c1-6-26-13-9-11(7-8-12(13)27-17(19)20)15-14(16(23)25-5)10(2)21(3)18(24)22(15)4/h7-9,15,17H,6H2,1-5H3/t15-/m1/s1
InChIKeySIAIWXBLUIBXEV-OAHLLOKOSA-N
MW384.38 g/mol
LogP3.17
Rot. Bonds6

About methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate

methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate (PubChem CID 8822634) has the molecular formula C18H22F2N2O5 and a molecular weight of 384.38 g/mol. Its IUPAC name is methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
PubChem CID8822634
Molecular FormulaC18H22F2N2O5
Molecular Weight384.38 g/mol
Exact Mass384.15
IUPAC Namemethyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
SMILESCCOc1cc([C@@H]2C(C(=O)OC)=C(C)N(C)C(=O)N2C)ccc1OC(F)F
InChIInChI=1S/C18H22F2N2O5/c1-6-26-13-9-11(7-8-12(13)27-17(19)20)15-14(16(23)25-5)10(2)21(3)18(24)22(15)4/h7-9,15,17H,6H2,1-5H3/t15-/m1/s1
InChIKeySIAIWXBLUIBXEV-OAHLLOKOSA-N
XLogP3.17
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-methoxycarbonylphenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 17421958
methyl (6R)-6-(3,4-diethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 838262
methyl 4-(4-methoxyphenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 45103665
methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8871493
(4R)-4-(4-ethoxy-3-methoxyphenyl)-1,3,6-trimethyl-5-nitro-4H-pyrimidin-2-one
CID 819339
ethyl 4-(3-bromophenyl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 42914516
ethyl (6S)-6-[4-(difluoromethoxy)-3-ethoxyphenyl]-4-methyl-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 8861029
methyl (6S)-6-[4-(difluoromethoxy)-3-methoxyphenyl]-3-(2-methoxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 30925314
methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 141081328
methyl 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3886241
methyl (2S,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2059911
methyl (2R,5R)-5-(3,4-diethoxyphenyl)-2,7-dimethyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2059909

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate (CID 8822634) is methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate is CCOc1cc([C@@H]2C(C(=O)OC)=C(C)N(C)C(=O)N2C)ccc1OC(F)F.
What is the InChIKey of methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The InChIKey is SIAIWXBLUIBXEV-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22F2N2O5/c1-6-26-13-9-11(7-8-12(13)27-17(19)20)15-14(16(23)25-5)10(2)21(3)18(24)22(15)4/h7-9,15,17H,6H2,1-5H3/t15-/m1/s1.
What are the key properties of methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate has a molecular weight of 384.38 g/mol, XLogP of 3.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[4-(difluoromethoxy)-3-ethoxyphenyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8822634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).