5-fluoro-4-[(2R)-1-(3-fluorophenyl)propan-2-yl]oxy-2-[(2R)-2-methylpiperazin-1-yl]pyrimidine

C18H22F2N4O — CID 44573547

IUPAC5-fluoro-4-[(2R)-1-(3-fluorophenyl)propan-2-yl]oxy-2-[(2R)-2-methylpiperazin-1-yl]pyrimidine
SMILESC[C@H](Cc1cccc(F)c1)Oc1nc(N2CCNC[C@H]2C)ncc1F
InChIInChI=1S/C18H22F2N4O/c1-12-10-21-6-7-24(12)18-22-11-16(20)17(23-18)25-13(2)8-14-4-3-5-15(19)9-14/h3-5,9,11-13,21H,6-8,10H2,1-2H3/t12-,13-/m1/s1
InChIKeyQFPUYOAZKKYGQE-CHWSQXEVSA-N
MW348.40 g/mol
LogP2.56
Rot. Bonds5

About 5-fluoro-4-[(2R)-1-(3-fluorophenyl)propan-2-yl]oxy-2-[(2R)-2-methylpiperazin-1-yl]pyrimidine

5-fluoro-4-[(2R)-1-(3-fluorophenyl)propan-2-yl]oxy-2-[(2R)-2-methylpiperazin-1-yl]pyrimidine (PubChem CID 44573547) has the molecular formula C18H22F2N4O and a molecular weight of 348.40 g/mol. Its IUPAC name is 5-fluoro-4-[(2R)-1-(3-fluorophenyl)propan-2-yl]oxy-2-[(2R)-2-methylpiperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name5-fluoro-4-[(2R)-1-(3-fluorophenyl)propan-2-yl]oxy-2-[(2R)-2-methylpiperazin-1-yl]pyrimidine
PubChem CID44573547
Molecular FormulaC18H22F2N4O
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name5-fluoro-4-[(2R)-1-(3-fluorophenyl)propan-2-yl]oxy-2-[(2R)-2-methylpiperazin-1-yl]pyrimidine
SMILESC[C@H](Cc1cccc(F)c1)Oc1nc(N2CCNC[C@H]2C)ncc1F
InChIInChI=1S/C18H22F2N4O/c1-12-10-21-6-7-24(12)18-22-11-16(20)17(23-18)25-13(2)8-14-4-3-5-15(19)9-14/h3-5,9,11-13,21H,6-8,10H2,1-2H3/t12-,13-/m1/s1
InChIKeyQFPUYOAZKKYGQE-CHWSQXEVSA-N
XLogP2.56
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-[(2R)-1-(3-fluorophenyl)propan-2-yl]oxy-2-[(2R)-2-methylpiperazin-1-yl]pyrimidine?
The IUPAC name of 5-fluoro-4-[(2R)-1-(3-fluorophenyl)propan-2-yl]oxy-2-[(2R)-2-methylpiperazin-1-yl]pyrimidine (CID 44573547) is 5-fluoro-4-[(2R)-1-(3-fluorophenyl)propan-2-yl]oxy-2-[(2R)-2-methylpiperazin-1-yl]pyrimidine.
What is the SMILES notation for 5-fluoro-4-[(2R)-1-(3-fluorophenyl)propan-2-yl]oxy-2-[(2R)-2-methylpiperazin-1-yl]pyrimidine?
The canonical SMILES for 5-fluoro-4-[(2R)-1-(3-fluorophenyl)propan-2-yl]oxy-2-[(2R)-2-methylpiperazin-1-yl]pyrimidine is C[C@H](Cc1cccc(F)c1)Oc1nc(N2CCNC[C@H]2C)ncc1F.
What is the InChIKey of 5-fluoro-4-[(2R)-1-(3-fluorophenyl)propan-2-yl]oxy-2-[(2R)-2-methylpiperazin-1-yl]pyrimidine?
The InChIKey is QFPUYOAZKKYGQE-CHWSQXEVSA-N. The full InChI is InChI=1S/C18H22F2N4O/c1-12-10-21-6-7-24(12)18-22-11-16(20)17(23-18)25-13(2)8-14-4-3-5-15(19)9-14/h3-5,9,11-13,21H,6-8,10H2,1-2H3/t12-,13-/m1/s1.
What are the key properties of 5-fluoro-4-[(2R)-1-(3-fluorophenyl)propan-2-yl]oxy-2-[(2R)-2-methylpiperazin-1-yl]pyrimidine?
5-fluoro-4-[(2R)-1-(3-fluorophenyl)propan-2-yl]oxy-2-[(2R)-2-methylpiperazin-1-yl]pyrimidine has a molecular weight of 348.40 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-[(2R)-1-(3-fluorophenyl)propan-2-yl]oxy-2-[(2R)-2-methylpiperazin-1-yl]pyrimidine is sourced from PubChem (CID 44573547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).