4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)-2-methylsulfanylpyrimidine-5-carbonitrile

C19H22FN5OS — CID 18753243

IUPAC4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(NCCO)c(C#N)c(N2CCC(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C19H22FN5OS/c1-27-19-23-17(22-8-11-26)16(12-21)18(24-19)25-9-6-14(7-10-25)13-2-4-15(20)5-3-13/h2-5,14,26H,6-11H2,1H3,(H,22,23,24)
InChIKeyBFJZCHRODUHKKQ-UHFFFAOYSA-N
MW387.48 g/mol
LogP3.00
Rot. Bonds6

About 4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)-2-methylsulfanylpyrimidine-5-carbonitrile

4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)-2-methylsulfanylpyrimidine-5-carbonitrile (PubChem CID 18753243) has the molecular formula C19H22FN5OS and a molecular weight of 387.48 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)-2-methylsulfanylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)-2-methylsulfanylpyrimidine-5-carbonitrile
PubChem CID18753243
Molecular FormulaC19H22FN5OS
Molecular Weight387.48 g/mol
Exact Mass387.15
IUPAC Name4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)-2-methylsulfanylpyrimidine-5-carbonitrile
SMILESCSc1nc(NCCO)c(C#N)c(N2CCC(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C19H22FN5OS/c1-27-19-23-17(22-8-11-26)16(12-21)18(24-19)25-9-6-14(7-10-25)13-2-4-15(20)5-3-13/h2-5,14,26H,6-11H2,1H3,(H,22,23,24)
InChIKeyBFJZCHRODUHKKQ-UHFFFAOYSA-N
XLogP3.00
TPSA85.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)-2-methylsulfanylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)-2-methylsulfanylpyrimidine-5-carbonitrile (CID 18753243) is 4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)-2-methylsulfanylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)-2-methylsulfanylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)-2-methylsulfanylpyrimidine-5-carbonitrile is CSc1nc(NCCO)c(C#N)c(N2CCC(c3ccc(F)cc3)CC2)n1.
What is the InChIKey of 4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)-2-methylsulfanylpyrimidine-5-carbonitrile?
The InChIKey is BFJZCHRODUHKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5OS/c1-27-19-23-17(22-8-11-26)16(12-21)18(24-19)25-9-6-14(7-10-25)13-2-4-15(20)5-3-13/h2-5,14,26H,6-11H2,1H3,(H,22,23,24).
What are the key properties of 4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)-2-methylsulfanylpyrimidine-5-carbonitrile?
4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)-2-methylsulfanylpyrimidine-5-carbonitrile has a molecular weight of 387.48 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)piperidin-1-yl]-6-(2-hydroxyethylamino)-2-methylsulfanylpyrimidine-5-carbonitrile is sourced from PubChem (CID 18753243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).