2-(2-cyclopropylethyl)-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-5-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-one

C31H31F2N3O2 — CID 156534037

IUPAC2-(2-cyclopropylethyl)-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-5-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-one
SMILESCCC(c1cc(F)cc(F)c1)n1c(CCC2CC2)nc(O)c(Cc2ccc(-c3ccncc3C)cc2)c1=O
InChIInChI=1S/C31H31F2N3O2/c1-3-28(23-15-24(32)17-25(33)16-23)36-29(11-8-20-4-5-20)35-30(37)27(31(36)38)14-21-6-9-22(10-7-21)26-12-13-34-18-19(26)2/h6-7,9-10,12-13,15-18,20,28,37H,3-5,8,11,14H2,1-2H3
InChIKeySTAFALCATNJSGX-UHFFFAOYSA-N
MW515.60 g/mol
LogP6.53
Rot. Bonds9

About 2-(2-cyclopropylethyl)-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-5-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-one

2-(2-cyclopropylethyl)-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-5-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-one (PubChem CID 156534037) has the molecular formula C31H31F2N3O2 and a molecular weight of 515.60 g/mol. Its IUPAC name is 2-(2-cyclopropylethyl)-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-5-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-cyclopropylethyl)-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-5-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-one
PubChem CID156534037
Molecular FormulaC31H31F2N3O2
Molecular Weight515.60 g/mol
Exact Mass515.24
IUPAC Name2-(2-cyclopropylethyl)-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-5-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-one
SMILESCCC(c1cc(F)cc(F)c1)n1c(CCC2CC2)nc(O)c(Cc2ccc(-c3ccncc3C)cc2)c1=O
InChIInChI=1S/C31H31F2N3O2/c1-3-28(23-15-24(32)17-25(33)16-23)36-29(11-8-20-4-5-20)35-30(37)27(31(36)38)14-21-6-9-22(10-7-21)26-12-13-34-18-19(26)2/h6-7,9-10,12-13,15-18,20,28,37H,3-5,8,11,14H2,1-2H3
InChIKeySTAFALCATNJSGX-UHFFFAOYSA-N
XLogP6.53
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(1S)-1-(3,5-difluorophenyl)propyl]-2-(1-ethylpyrazol-3-yl)-5-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-6-hydroxypyrimidin-4-one
CID 137204215
6-hydroxy-3-[(1R)-2-hydroxy-1-phenylethyl]-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-pentylpyrimidin-4-one
CID 139292746
3-[(S)-[2-butyl-4-hydroxy-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]-cyclopropylmethyl]benzonitrile
CID 138697938
3-[1-[2-butyl-5-[4-(3-fluoro-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]benzonitrile
CID 138698073
(8S)-8-(3,5-difluorophenyl)-4-ethyl-12-hydroxy-11-[[4-(2-methyl-3-pyridinyl)phenyl]methyl]-3,4,9,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),2,5,11-tetraen-10-one
CID 156554400
2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1R)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one
CID 137238860
4-[1-[2-butyl-5-[4-(2-fluoro-3-methyl-4-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]pyridine-2-carbonitrile
CID 138697759
6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[4-(3-methyl-4-pyridinyl)phenyl]sulfonyl-2-(oxolan-2-yl)pyrimidin-4-one
CID 138698128
2-(2-cyclopropylethyl)-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-[[4-(5-methyl-2-oxo-1-pyridinyl)phenyl]methyl]pyrimidin-4-one
CID 137204212
3-[4-[[5-(2-cyclohexylethyl)-2-propyl-1,2,4-triazol-3-yl]methyl]phenyl]pyridine-4-carboxylic acid
CID 18701432
4-[(1S)-1-[2-butyl-5-[4-(6-fluoro-2-methyl-3-pyridinyl)phenyl]sulfonyl-4-hydroxy-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile
CID 138697550
5-[1-[2-butyl-4-hydroxy-5-[4-(2-methyl-3-pyridinyl)phenyl]sulfonyl-6-oxopyrimidin-1-yl]propyl]-2-fluorobenzonitrile
CID 138698047

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropylethyl)-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-5-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 2-(2-cyclopropylethyl)-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-5-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-one (CID 156534037) is 2-(2-cyclopropylethyl)-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-5-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 2-(2-cyclopropylethyl)-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-5-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 2-(2-cyclopropylethyl)-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-5-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-one is CCC(c1cc(F)cc(F)c1)n1c(CCC2CC2)nc(O)c(Cc2ccc(-c3ccncc3C)cc2)c1=O.
What is the InChIKey of 2-(2-cyclopropylethyl)-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-5-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-one?
The InChIKey is STAFALCATNJSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F2N3O2/c1-3-28(23-15-24(32)17-25(33)16-23)36-29(11-8-20-4-5-20)35-30(37)27(31(36)38)14-21-6-9-22(10-7-21)26-12-13-34-18-19(26)2/h6-7,9-10,12-13,15-18,20,28,37H,3-5,8,11,14H2,1-2H3.
What are the key properties of 2-(2-cyclopropylethyl)-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-5-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-one?
2-(2-cyclopropylethyl)-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-5-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-one has a molecular weight of 515.60 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropylethyl)-3-[1-(3,5-difluorophenyl)propyl]-6-hydroxy-5-[[4-(3-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 156534037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).