1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one

C21H27FN4O2 — CID 93296494

IUPAC1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESC[C@H]1CN(c2cc(Oc3cccc(F)c3)ncn2)CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C21H27FN4O2/c1-15-13-25(8-9-26(15)20(27)12-21(2,3)4)18-11-19(24-14-23-18)28-17-7-5-6-16(22)10-17/h5-7,10-11,14-15H,8-9,12-13H2,1-4H3/t15-/m0/s1
InChIKeyKKWNJXDPWPMTLH-HNNXBMFYSA-N
MW386.47 g/mol
LogP3.88
Rot. Bonds4

About 1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one

1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 93296494) has the molecular formula C21H27FN4O2 and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID93296494
Molecular FormulaC21H27FN4O2
Molecular Weight386.47 g/mol
Exact Mass386.21
IUPAC Name1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one
SMILESC[C@H]1CN(c2cc(Oc3cccc(F)c3)ncn2)CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C21H27FN4O2/c1-15-13-25(8-9-26(15)20(27)12-21(2,3)4)18-11-19(24-14-23-18)28-17-7-5-6-16(22)10-17/h5-7,10-11,14-15H,8-9,12-13H2,1-4H3/t15-/m0/s1
InChIKeyKKWNJXDPWPMTLH-HNNXBMFYSA-N
XLogP3.88
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one (CID 93296494) is 1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one is C[C@H]1CN(c2cc(Oc3cccc(F)c3)ncn2)CCN1C(=O)CC(C)(C)C.
What is the InChIKey of 1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is KKWNJXDPWPMTLH-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27FN4O2/c1-15-13-25(8-9-26(15)20(27)12-21(2,3)4)18-11-19(24-14-23-18)28-17-7-5-6-16(22)10-17/h5-7,10-11,14-15H,8-9,12-13H2,1-4H3/t15-/m0/s1.
What are the key properties of 1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one?
1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 386.47 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[6-(3-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 93296494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).