methyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate

C16H17FN2O4S — CID 24865513

IUPACmethyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)nc(S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C16H17FN2O4S/c1-9(2)13-12(15(20)23-3)14(10-5-7-11(17)8-6-10)19-16(18-13)24(4,21)22/h5-9H,1-4H3
InChIKeyYEMPJZCYHYWHGT-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.60
Rot. Bonds4

About methyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate

methyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate (PubChem CID 24865513) has the molecular formula C16H17FN2O4S and a molecular weight of 352.39 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate
PubChem CID24865513
Molecular FormulaC16H17FN2O4S
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC Namemethyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)nc(S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C16H17FN2O4S/c1-9(2)13-12(15(20)23-3)14(10-5-7-11(17)8-6-10)19-16(18-13)24(4,21)22/h5-9H,1-4H3
InChIKeyYEMPJZCYHYWHGT-UHFFFAOYSA-N
XLogP2.60
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(4-fluorophenyl)-6-propan-2-yl-2-(sulfanylmethyl)pyrimidine-5-carboxylate
CID 141456297
ethyl 4-(4-fluorophenyl)-2-(methylamino)-6-propan-2-ylpyrimidine-5-carboxylate
CID 19784633
methyl 6-(4-fluorophenyl)-8-propan-2-yl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylate
CID 69310281
ethyl 2-(diethylamino)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carboxylate
CID 11530572
methyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate
CID 68545130
methyl 5-[azido-(2,3,4-trifluorophenyl)methyl]-2,4-bis(4-fluorophenyl)-6-propan-2-ylpyridine-3-carboxylate
CID 139747248
methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxo-4-propan-2-ylpyrimidine-5-carboxylate
CID 14955472
methyl 4-(4-fluorophenyl)-7-oxo-2-propan-2-yl-6,8-dihydro-5H-1,8-naphthyridine-3-carboxylate;methyl 4-(4-fluorophenyl)-2-propan-2-yl-5,6,7,8-tetrahydro-1,8-naphthyridine-3-carboxylate
CID 160798702
tert-butyl 2-[(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 59712164
N-[5-[(E)-1,2-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]ethanesulfonamide
CID 140795485
(E,3S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-2,3-dihydroxyhept-6-enoic acid
CID 122444882
methyl 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2-oxazole-4-carboxylate
CID 22581820

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate (CID 24865513) is methyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)nc(S(C)(=O)=O)nc1C(C)C.
What is the InChIKey of methyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate?
The InChIKey is YEMPJZCYHYWHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4S/c1-9(2)13-12(15(20)23-3)14(10-5-7-11(17)8-6-10)19-16(18-13)24(4,21)22/h5-9H,1-4H3.
What are the key properties of methyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate?
methyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 24865513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).