2-[5-(2,3-dihydrothiophen-5-yl)-1-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]pyrazol-3-yl]pyrimidine

C18H17FN4S — CID 126491292

IUPAC2-[5-(2,3-dihydrothiophen-5-yl)-1-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]pyrazol-3-yl]pyrimidine
SMILESFC1CC=CC=C1Cn1nc(-c2ncccn2)cc1C1=CCCS1
InChIInChI=1S/C18H17FN4S/c19-14-6-2-1-5-13(14)12-23-16(17-7-3-10-24-17)11-15(22-23)18-20-8-4-9-21-18/h1-2,4-5,7-9,11,14H,3,6,10,12H2
InChIKeyXYPZVKVHFDPISM-UHFFFAOYSA-N
MW340.43 g/mol
LogP4.04
Rot. Bonds4

About 2-[5-(2,3-dihydrothiophen-5-yl)-1-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]pyrazol-3-yl]pyrimidine

2-[5-(2,3-dihydrothiophen-5-yl)-1-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]pyrazol-3-yl]pyrimidine (PubChem CID 126491292) has the molecular formula C18H17FN4S and a molecular weight of 340.43 g/mol. Its IUPAC name is 2-[5-(2,3-dihydrothiophen-5-yl)-1-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]pyrazol-3-yl]pyrimidine.

Molecular Properties

Compound Name2-[5-(2,3-dihydrothiophen-5-yl)-1-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]pyrazol-3-yl]pyrimidine
PubChem CID126491292
Molecular FormulaC18H17FN4S
Molecular Weight340.43 g/mol
Exact Mass340.12
IUPAC Name2-[5-(2,3-dihydrothiophen-5-yl)-1-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]pyrazol-3-yl]pyrimidine
SMILESFC1CC=CC=C1Cn1nc(-c2ncccn2)cc1C1=CCCS1
InChIInChI=1S/C18H17FN4S/c19-14-6-2-1-5-13(14)12-23-16(17-7-3-10-24-17)11-15(22-23)18-20-8-4-9-21-18/h1-2,4-5,7-9,11,14H,3,6,10,12H2
InChIKeyXYPZVKVHFDPISM-UHFFFAOYSA-N
XLogP4.04
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(dimethylamino)thiolan-3-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 45193899
N,N-dimethyl-1-(5-{[2-(2-thienyl)-5-pyrimidinyl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methanamine
CID 56902001
1-[(2-fluorophenyl)methyl]-3-pyrimidin-2-yl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole
CID 53390805
2-[1-[(2-fluorophenyl)methyl]-5-(3H-pyrrol-2-yl)pyrazol-3-yl]pyrimidine
CID 68112001
[(E)-2-[3-(4-aminopyrimidin-2-yl)-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]prop-1-enyl] methanimidothioate
CID 129169382
2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]pyrimidine
CID 129169662
5-fluoro-2-[1-[(2-fluorophenyl)methyl]-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-N-(3-methylsulfanylbut-1-en-2-yl)pyrimidin-4-amine
CID 144886527
4-[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]thiomorpholine
CID 144886577
4-[5-Fluoro-2-[1-[(2-fluorophenyl)methyl]-5-prop-1-en-2-ylpyrazol-3-yl]pyrimidin-4-yl]-2,2-dimethylthiomorpholine
CID 145047045
2-[2-[5-Ethyl-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-fluoropyrimidin-4-yl]-1,2-thiazolidine
CID 156426120
2-[1-benzyl-5-(2H-pyrrol-5-yl)pyrazol-3-yl]-4-ethyl-5-fluoropyrimidine
CID 170214086
4-[1-(2-fluorophenyl)pyrazol-4-yl]-N-(thiolan-3-yl)pyrimidin-2-amine
CID 46987905

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3-dihydrothiophen-5-yl)-1-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]pyrazol-3-yl]pyrimidine?
The IUPAC name of 2-[5-(2,3-dihydrothiophen-5-yl)-1-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]pyrazol-3-yl]pyrimidine (CID 126491292) is 2-[5-(2,3-dihydrothiophen-5-yl)-1-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]pyrazol-3-yl]pyrimidine.
What is the SMILES notation for 2-[5-(2,3-dihydrothiophen-5-yl)-1-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]pyrazol-3-yl]pyrimidine?
The canonical SMILES for 2-[5-(2,3-dihydrothiophen-5-yl)-1-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]pyrazol-3-yl]pyrimidine is FC1CC=CC=C1Cn1nc(-c2ncccn2)cc1C1=CCCS1.
What is the InChIKey of 2-[5-(2,3-dihydrothiophen-5-yl)-1-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]pyrazol-3-yl]pyrimidine?
The InChIKey is XYPZVKVHFDPISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4S/c19-14-6-2-1-5-13(14)12-23-16(17-7-3-10-24-17)11-15(22-23)18-20-8-4-9-21-18/h1-2,4-5,7-9,11,14H,3,6,10,12H2.
What are the key properties of 2-[5-(2,3-dihydrothiophen-5-yl)-1-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]pyrazol-3-yl]pyrimidine?
2-[5-(2,3-dihydrothiophen-5-yl)-1-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]pyrazol-3-yl]pyrimidine has a molecular weight of 340.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3-dihydrothiophen-5-yl)-1-[(6-fluorocyclohexa-1,3-dien-1-yl)methyl]pyrazol-3-yl]pyrimidine is sourced from PubChem (CID 126491292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).