4-cyclopropyl-6-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine

C18H22FN5S — CID 166601340

IUPAC4-cyclopropyl-6-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine
SMILESCSc1nc(C2CC2)cc(N2CCN(Cc3ncccc3F)CC2)n1
InChIInChI=1S/C18H22FN5S/c1-25-18-21-15(13-4-5-13)11-17(22-18)24-9-7-23(8-10-24)12-16-14(19)3-2-6-20-16/h2-3,6,11,13H,4-5,7-10,12H2,1H3
InChIKeyVBDYKAHCUDFDMT-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.93
Rot. Bonds5

About 4-cyclopropyl-6-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine

4-cyclopropyl-6-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine (PubChem CID 166601340) has the molecular formula C18H22FN5S and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-cyclopropyl-6-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-cyclopropyl-6-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine
PubChem CID166601340
Molecular FormulaC18H22FN5S
Molecular Weight359.47 g/mol
Exact Mass359.16
IUPAC Name4-cyclopropyl-6-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine
SMILESCSc1nc(C2CC2)cc(N2CCN(Cc3ncccc3F)CC2)n1
InChIInChI=1S/C18H22FN5S/c1-25-18-21-15(13-4-5-13)11-17(22-18)24-9-7-23(8-10-24)12-16-14(19)3-2-6-20-16/h2-3,6,11,13H,4-5,7-10,12H2,1H3
InChIKeyVBDYKAHCUDFDMT-UHFFFAOYSA-N
XLogP2.93
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-cyclopropyl-6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine
CID 163350223
4-cyclopropyl-6-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]-2-methylsulfanylpyrimidine
CID 155798373
4-methyl-2-methylsulfanyl-6-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine
CID 171337761
4-cyclopropyl-6-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-methylpyrimidine
CID 163344168
4-[4-[(3-methyl-2-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine
CID 165432585
4-(difluoromethyl)-6-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]pyrimidine
CID 171995248
1-[(3-fluoro-2-pyridinyl)methyl]-4-propan-2-ylpiperazine
CID 126752862
2-methylsulfanyl-4-[4-[[2-(trifluoromethyl)-3-pyridinyl]methyl]piperazin-1-yl]pyrimidine
CID 171690471
4-tert-butyl-2-methylsulfanyl-6-[4-(pyridin-3-ylmethyl)piperazin-1-yl]pyrimidine
CID 163354158
2-cyclopropyl-4-methyl-6-[4-[2-methylsulfanyl-6-(oxan-4-yl)pyrimidin-4-yl]piperazin-1-yl]pyrimidine
CID 155980467
2-cyclopropyl-4-[4-(6-methyl-2-methylsulfanylpyrimidin-4-yl)piperazin-1-yl]pyrazolo[1,5-a]pyrazine
CID 163348616
2-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-4-(trifluoromethyl)-1,3-thiazole
CID 166604960

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-cyclopropyl-6-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine (CID 166601340) is 4-cyclopropyl-6-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-cyclopropyl-6-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-cyclopropyl-6-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine is CSc1nc(C2CC2)cc(N2CCN(Cc3ncccc3F)CC2)n1.
What is the InChIKey of 4-cyclopropyl-6-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine?
The InChIKey is VBDYKAHCUDFDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5S/c1-25-18-21-15(13-4-5-13)11-17(22-18)24-9-7-23(8-10-24)12-16-14(19)3-2-6-20-16/h2-3,6,11,13H,4-5,7-10,12H2,1H3.
What are the key properties of 4-cyclopropyl-6-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine?
4-cyclopropyl-6-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine has a molecular weight of 359.47 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-6-[4-[(3-fluoro-2-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 166601340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).