N-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C20H26FN3O3S — CID 59823181

IUPACN-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC[C@H](O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C20H26FN3O3S/c1-6-16(25)11-12-17-18(13(2)3)22-20(24(4)28(5,26)27)23-19(17)14-7-9-15(21)10-8-14/h7-13,16,25H,6H2,1-5H3/b12-11+/t16-/m0/s1
InChIKeyUTKNTHXFFZCUAO-PCUGXKRQSA-N
MW407.51 g/mol
LogP3.59
Rot. Bonds7

About N-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 59823181) has the molecular formula C20H26FN3O3S and a molecular weight of 407.51 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID59823181
Molecular FormulaC20H26FN3O3S
Molecular Weight407.51 g/mol
Exact Mass407.17
IUPAC NameN-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC[C@H](O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C20H26FN3O3S/c1-6-16(25)11-12-17-18(13(2)3)22-20(24(4)28(5,26)27)23-19(17)14-7-9-15(21)10-8-14/h7-13,16,25H,6H2,1-5H3/b12-11+/t16-/m0/s1
InChIKeyUTKNTHXFFZCUAO-PCUGXKRQSA-N
XLogP3.59
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-2-ethyl-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 66879591
N-[5-[(E)-7,7-diethoxy-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 174214836
N-[5-[(E,3S,5S)-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;tungsten
CID 58813326
N-[5-[(E)-3,5-dihydroxy-8-methyl-7-oxonon-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 58890795
CID 24783646
CID 24783646
ethyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 46856303
sodium (E,3S,5R)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 71752112
N-[5-[(E,3S,5S)-6-cyano-3,5-dihydroxyhex-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;methane
CID 157122273
acetic acid;(E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 175366983
zinc bis((E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
CID 164886571
ethyl (5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate
CID 68505526
ethyl 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate
CID 68505525

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 59823181) is N-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CC[C@H](O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is UTKNTHXFFZCUAO-PCUGXKRQSA-N. The full InChI is InChI=1S/C20H26FN3O3S/c1-6-16(25)11-12-17-18(13(2)3)22-20(24(4)28(5,26)27)23-19(17)14-7-9-15(21)10-8-14/h7-13,16,25H,6H2,1-5H3/b12-11+/t16-/m0/s1.
What are the key properties of N-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 407.51 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 59823181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).