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

C18H22FN5S — CID 163350223

IUPAC4-cyclopropyl-6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine
SMILESCSc1nc(C2CC2)cc(N2CCN(Cc3ccncc3F)CC2)n1
InChIInChI=1S/C18H22FN5S/c1-25-18-21-16(13-2-3-13)10-17(22-18)24-8-6-23(7-9-24)12-14-4-5-20-11-15(14)19/h4-5,10-11,13H,2-3,6-9,12H2,1H3
InChIKeyKJDFDGUNPWRBKY-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.93
Rot. Bonds5

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

4-cyclopropyl-6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine (PubChem CID 163350223) has the molecular formula C18H22FN5S and a molecular weight of 359.47 g/mol. Its IUPAC name is 4-cyclopropyl-6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine.

Molecular Properties

Compound Name4-cyclopropyl-6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine
PubChem CID163350223
Molecular FormulaC18H22FN5S
Molecular Weight359.47 g/mol
Exact Mass359.16
IUPAC Name4-cyclopropyl-6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine
SMILESCSc1nc(C2CC2)cc(N2CCN(Cc3ccncc3F)CC2)n1
InChIInChI=1S/C18H22FN5S/c1-25-18-21-16(13-2-3-13)10-17(22-18)24-8-6-23(7-9-24)12-14-4-5-20-11-15(14)19/h4-5,10-11,13H,2-3,6-9,12H2,1H3
InChIKeyKJDFDGUNPWRBKY-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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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine?
The IUPAC name of 4-cyclopropyl-6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine (CID 163350223) is 4-cyclopropyl-6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine.
What is the SMILES notation for 4-cyclopropyl-6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine?
The canonical SMILES for 4-cyclopropyl-6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine is CSc1nc(C2CC2)cc(N2CCN(Cc3ccncc3F)CC2)n1.
What is the InChIKey of 4-cyclopropyl-6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine?
The InChIKey is KJDFDGUNPWRBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5S/c1-25-18-21-16(13-2-3-13)10-17(22-18)24-8-6-23(7-9-24)12-14-4-5-20-11-15(14)19/h4-5,10-11,13H,2-3,6-9,12H2,1H3.
What are the key properties of 4-cyclopropyl-6-[4-[(3-fluoro-4-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine?
4-cyclopropyl-6-[4-[(3-fluoro-4-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-4-pyridinyl)methyl]piperazin-1-yl]-2-methylsulfanylpyrimidine is sourced from PubChem (CID 163350223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).