2-[(3S)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4-(1H-imidazol-2-yl)-6-methylpyrimidine

C20H22FN5 — CID 124968077

IUPAC2-[(3S)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4-(1H-imidazol-2-yl)-6-methylpyrimidine
SMILESCc1cc(-c2ncc[nH]2)nc([C@H]2CCCN(Cc3ccc(F)cc3)C2)n1
InChIInChI=1S/C20H22FN5/c1-14-11-18(20-22-8-9-23-20)25-19(24-14)16-3-2-10-26(13-16)12-15-4-6-17(21)7-5-15/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyIYCIGUUECRUHIN-INIZCTEOSA-N
MW351.43 g/mol
LogP3.69
Rot. Bonds4

About 2-[(3S)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4-(1H-imidazol-2-yl)-6-methylpyrimidine

2-[(3S)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4-(1H-imidazol-2-yl)-6-methylpyrimidine (PubChem CID 124968077) has the molecular formula C20H22FN5 and a molecular weight of 351.43 g/mol. Its IUPAC name is 2-[(3S)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4-(1H-imidazol-2-yl)-6-methylpyrimidine.

Molecular Properties

Compound Name2-[(3S)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4-(1H-imidazol-2-yl)-6-methylpyrimidine
PubChem CID124968077
Molecular FormulaC20H22FN5
Molecular Weight351.43 g/mol
Exact Mass351.19
IUPAC Name2-[(3S)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4-(1H-imidazol-2-yl)-6-methylpyrimidine
SMILESCc1cc(-c2ncc[nH]2)nc([C@H]2CCCN(Cc3ccc(F)cc3)C2)n1
InChIInChI=1S/C20H22FN5/c1-14-11-18(20-22-8-9-23-20)25-19(24-14)16-3-2-10-26(13-16)12-15-4-6-17(21)7-5-15/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeyIYCIGUUECRUHIN-INIZCTEOSA-N
XLogP3.69
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4-(1H-imidazol-2-yl)-6-methylpyrimidine?
The IUPAC name of 2-[(3S)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4-(1H-imidazol-2-yl)-6-methylpyrimidine (CID 124968077) is 2-[(3S)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4-(1H-imidazol-2-yl)-6-methylpyrimidine.
What is the SMILES notation for 2-[(3S)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4-(1H-imidazol-2-yl)-6-methylpyrimidine?
The canonical SMILES for 2-[(3S)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4-(1H-imidazol-2-yl)-6-methylpyrimidine is Cc1cc(-c2ncc[nH]2)nc([C@H]2CCCN(Cc3ccc(F)cc3)C2)n1.
What is the InChIKey of 2-[(3S)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4-(1H-imidazol-2-yl)-6-methylpyrimidine?
The InChIKey is IYCIGUUECRUHIN-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22FN5/c1-14-11-18(20-22-8-9-23-20)25-19(24-14)16-3-2-10-26(13-16)12-15-4-6-17(21)7-5-15/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,22,23)/t16-/m0/s1.
What are the key properties of 2-[(3S)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4-(1H-imidazol-2-yl)-6-methylpyrimidine?
2-[(3S)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4-(1H-imidazol-2-yl)-6-methylpyrimidine has a molecular weight of 351.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(4-fluorophenyl)methyl]piperidin-3-yl]-4-(1H-imidazol-2-yl)-6-methylpyrimidine is sourced from PubChem (CID 124968077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).