1-[4-[6-(2-fluoro-6-hydroxyphenyl)-5-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C18H19FN4O2 — CID 178076812

IUPAC1-[4-[6-(2-fluoro-6-hydroxyphenyl)-5-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc(-c3c(O)cccc3F)c2C)CC1
InChIInChI=1S/C18H19FN4O2/c1-3-15(25)22-7-9-23(10-8-22)18-12(2)17(20-11-21-18)16-13(19)5-4-6-14(16)24/h3-6,11,24H,1,7-10H2,2H3
InChIKeyGNMKPAZAXPRZMG-UHFFFAOYSA-N
MW342.37 g/mol
LogP2.13
Rot. Bonds3

About 1-[4-[6-(2-fluoro-6-hydroxyphenyl)-5-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

1-[4-[6-(2-fluoro-6-hydroxyphenyl)-5-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 178076812) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 1-[4-[6-(2-fluoro-6-hydroxyphenyl)-5-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-(2-fluoro-6-hydroxyphenyl)-5-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID178076812
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name1-[4-[6-(2-fluoro-6-hydroxyphenyl)-5-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2ncnc(-c3c(O)cccc3F)c2C)CC1
InChIInChI=1S/C18H19FN4O2/c1-3-15(25)22-7-9-23(10-8-22)18-12(2)17(20-11-21-18)16-13(19)5-4-6-14(16)24/h3-6,11,24H,1,7-10H2,2H3
InChIKeyGNMKPAZAXPRZMG-UHFFFAOYSA-N
XLogP2.13
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Sotorasib
CID 137278711
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146234885
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235420
6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-4-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235452
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235843
6-chloro-1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146254588
8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
CID 155727129
1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[4,3-d]pyrimidin-2-one
CID 162647631
2-(4-(4-Ethylpiperazin-1-yl)-6-methylpyrimidin-2-yl)phenol
CID 747896
4-(4-Acryloyl-cis-3,5-dimethylpiperazin-1-yl)-1-(4,6-diisopropylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 137542357
4-((2S,5R)-4-Acryloyl-2,5-dimethylpiperazin-1-yl)-6-chloro-1-(4,6-diisopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 137542379
4-(4-Acryloyl-cis-3,5-dimethylpiperazin-1-yl)-6-chloro-1-(4,6-diisopropylpyrimidin-5-yl)-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2(1H)-one
CID 137542380

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2-fluoro-6-hydroxyphenyl)-5-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[6-(2-fluoro-6-hydroxyphenyl)-5-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 178076812) is 1-[4-[6-(2-fluoro-6-hydroxyphenyl)-5-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-(2-fluoro-6-hydroxyphenyl)-5-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-(2-fluoro-6-hydroxyphenyl)-5-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2ncnc(-c3c(O)cccc3F)c2C)CC1.
What is the InChIKey of 1-[4-[6-(2-fluoro-6-hydroxyphenyl)-5-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is GNMKPAZAXPRZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-3-15(25)22-7-9-23(10-8-22)18-12(2)17(20-11-21-18)16-13(19)5-4-6-14(16)24/h3-6,11,24H,1,7-10H2,2H3.
What are the key properties of 1-[4-[6-(2-fluoro-6-hydroxyphenyl)-5-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[6-(2-fluoro-6-hydroxyphenyl)-5-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 342.37 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2-fluoro-6-hydroxyphenyl)-5-methylpyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178076812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).