2-[(3S)-3-(4-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidine

C20H22FN5O — CID 29029318

IUPAC2-[(3S)-3-(4-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidine
SMILESCc1cnc(N2CCC[C@H](Oc3ccc(F)cc3)C2)nc1-c1cnn(C)c1
InChIInChI=1S/C20H22FN5O/c1-14-10-22-20(24-19(14)15-11-23-25(2)12-15)26-9-3-4-18(13-26)27-17-7-5-16(21)6-8-17/h5-8,10-12,18H,3-4,9,13H2,1-2H3/t18-/m0/s1
InChIKeyGMJGHXZLTUPLAZ-SFHVURJKSA-N
MW367.43 g/mol
LogP3.37
Rot. Bonds4

About 2-[(3S)-3-(4-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidine

2-[(3S)-3-(4-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidine (PubChem CID 29029318) has the molecular formula C20H22FN5O and a molecular weight of 367.43 g/mol. Its IUPAC name is 2-[(3S)-3-(4-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidine.

Molecular Properties

Compound Name2-[(3S)-3-(4-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidine
PubChem CID29029318
Molecular FormulaC20H22FN5O
Molecular Weight367.43 g/mol
Exact Mass367.18
IUPAC Name2-[(3S)-3-(4-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidine
SMILESCc1cnc(N2CCC[C@H](Oc3ccc(F)cc3)C2)nc1-c1cnn(C)c1
InChIInChI=1S/C20H22FN5O/c1-14-10-22-20(24-19(14)15-11-23-25(2)12-15)26-9-3-4-18(13-26)27-17-7-5-16(21)6-8-17/h5-8,10-12,18H,3-4,9,13H2,1-2H3/t18-/m0/s1
InChIKeyGMJGHXZLTUPLAZ-SFHVURJKSA-N
XLogP3.37
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(4-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidine?
The IUPAC name of 2-[(3S)-3-(4-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidine (CID 29029318) is 2-[(3S)-3-(4-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidine.
What is the SMILES notation for 2-[(3S)-3-(4-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidine?
The canonical SMILES for 2-[(3S)-3-(4-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidine is Cc1cnc(N2CCC[C@H](Oc3ccc(F)cc3)C2)nc1-c1cnn(C)c1.
What is the InChIKey of 2-[(3S)-3-(4-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidine?
The InChIKey is GMJGHXZLTUPLAZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22FN5O/c1-14-10-22-20(24-19(14)15-11-23-25(2)12-15)26-9-3-4-18(13-26)27-17-7-5-16(21)6-8-17/h5-8,10-12,18H,3-4,9,13H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-[(3S)-3-(4-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidine?
2-[(3S)-3-(4-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidine has a molecular weight of 367.43 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(4-fluorophenoxy)piperidin-1-yl]-5-methyl-4-(1-methylpyrazol-4-yl)pyrimidine is sourced from PubChem (CID 29029318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).