4-[5-(4-fluorophenyl)-3-[4-(oxan-2-yloxy)cyclohexyl]imidazol-4-yl]-2-methoxypyrimidine

C25H29FN4O3 — CID 21190771

IUPAC4-[5-(4-fluorophenyl)-3-[4-(oxan-2-yloxy)cyclohexyl]imidazol-4-yl]-2-methoxypyrimidine
SMILESCOc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(OC3CCCCO3)CC2)n1
InChIInChI=1S/C25H29FN4O3/c1-31-25-27-14-13-21(29-25)24-23(17-5-7-18(26)8-6-17)28-16-30(24)19-9-11-20(12-10-19)33-22-4-2-3-15-32-22/h5-8,13-14,16,19-20,22H,2-4,9-12,15H2,1H3
InChIKeyWPGRFIFCYVEFMV-UHFFFAOYSA-N
MW452.53 g/mol
LogP5.18
Rot. Bonds6

About 4-[5-(4-fluorophenyl)-3-[4-(oxan-2-yloxy)cyclohexyl]imidazol-4-yl]-2-methoxypyrimidine

4-[5-(4-fluorophenyl)-3-[4-(oxan-2-yloxy)cyclohexyl]imidazol-4-yl]-2-methoxypyrimidine (PubChem CID 21190771) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-3-[4-(oxan-2-yloxy)cyclohexyl]imidazol-4-yl]-2-methoxypyrimidine.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-3-[4-(oxan-2-yloxy)cyclohexyl]imidazol-4-yl]-2-methoxypyrimidine
PubChem CID21190771
Molecular FormulaC25H29FN4O3
Molecular Weight452.53 g/mol
Exact Mass452.22
IUPAC Name4-[5-(4-fluorophenyl)-3-[4-(oxan-2-yloxy)cyclohexyl]imidazol-4-yl]-2-methoxypyrimidine
SMILESCOc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(OC3CCCCO3)CC2)n1
InChIInChI=1S/C25H29FN4O3/c1-31-25-27-14-13-21(29-25)24-23(17-5-7-18(26)8-6-17)28-16-30(24)19-9-11-20(12-10-19)33-22-4-2-3-15-32-22/h5-8,13-14,16,19-20,22H,2-4,9-12,15H2,1H3
InChIKeyWPGRFIFCYVEFMV-UHFFFAOYSA-N
XLogP5.18
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.53
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-3-[4-(oxan-2-yloxy)cyclohexyl]imidazol-4-yl]-2-methoxypyrimidine?
The IUPAC name of 4-[5-(4-fluorophenyl)-3-[4-(oxan-2-yloxy)cyclohexyl]imidazol-4-yl]-2-methoxypyrimidine (CID 21190771) is 4-[5-(4-fluorophenyl)-3-[4-(oxan-2-yloxy)cyclohexyl]imidazol-4-yl]-2-methoxypyrimidine.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-3-[4-(oxan-2-yloxy)cyclohexyl]imidazol-4-yl]-2-methoxypyrimidine?
The canonical SMILES for 4-[5-(4-fluorophenyl)-3-[4-(oxan-2-yloxy)cyclohexyl]imidazol-4-yl]-2-methoxypyrimidine is COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(OC3CCCCO3)CC2)n1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-3-[4-(oxan-2-yloxy)cyclohexyl]imidazol-4-yl]-2-methoxypyrimidine?
The InChIKey is WPGRFIFCYVEFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-31-25-27-14-13-21(29-25)24-23(17-5-7-18(26)8-6-17)28-16-30(24)19-9-11-20(12-10-19)33-22-4-2-3-15-32-22/h5-8,13-14,16,19-20,22H,2-4,9-12,15H2,1H3.
What are the key properties of 4-[5-(4-fluorophenyl)-3-[4-(oxan-2-yloxy)cyclohexyl]imidazol-4-yl]-2-methoxypyrimidine?
4-[5-(4-fluorophenyl)-3-[4-(oxan-2-yloxy)cyclohexyl]imidazol-4-yl]-2-methoxypyrimidine has a molecular weight of 452.53 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-3-[4-(oxan-2-yloxy)cyclohexyl]imidazol-4-yl]-2-methoxypyrimidine is sourced from PubChem (CID 21190771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).