5-morpholin-4-yl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine

C31H28F6N4O3 — CID 59192661

IUPAC5-morpholin-4-yl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine
SMILESFC(F)(F)Oc1cccc(C(CNc2ncc(N3CCOCC3)cn2)(Cc2ccccc2)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C31H28F6N4O3/c32-30(33,34)43-26-10-4-8-23(16-26)29(18-22-6-2-1-3-7-22,24-9-5-11-27(17-24)44-31(35,36)37)21-40-28-38-19-25(20-39-28)41-12-14-42-15-13-41/h1-11,16-17,19-20H,12-15,18,21H2,(H,38,39,40)
InChIKeyNBXOQHWYURABLM-UHFFFAOYSA-N
MW618.58 g/mol
LogP6.75
Rot. Bonds10

About 5-morpholin-4-yl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine

5-morpholin-4-yl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine (PubChem CID 59192661) has the molecular formula C31H28F6N4O3 and a molecular weight of 618.58 g/mol. Its IUPAC name is 5-morpholin-4-yl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-morpholin-4-yl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine
PubChem CID59192661
Molecular FormulaC31H28F6N4O3
Molecular Weight618.58 g/mol
Exact Mass618.21
IUPAC Name5-morpholin-4-yl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine
SMILESFC(F)(F)Oc1cccc(C(CNc2ncc(N3CCOCC3)cn2)(Cc2ccccc2)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C31H28F6N4O3/c32-30(33,34)43-26-10-4-8-23(16-26)29(18-22-6-2-1-3-7-22,24-9-5-11-27(17-24)44-31(35,36)37)21-40-28-38-19-25(20-39-28)41-12-14-42-15-13-41/h1-11,16-17,19-20H,12-15,18,21H2,(H,38,39,40)
InChIKeyNBXOQHWYURABLM-UHFFFAOYSA-N
XLogP6.75
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.58
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-morpholin-4-yl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine?
The IUPAC name of 5-morpholin-4-yl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine (CID 59192661) is 5-morpholin-4-yl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine.
What is the SMILES notation for 5-morpholin-4-yl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine?
The canonical SMILES for 5-morpholin-4-yl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine is FC(F)(F)Oc1cccc(C(CNc2ncc(N3CCOCC3)cn2)(Cc2ccccc2)c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 5-morpholin-4-yl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine?
The InChIKey is NBXOQHWYURABLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F6N4O3/c32-30(33,34)43-26-10-4-8-23(16-26)29(18-22-6-2-1-3-7-22,24-9-5-11-27(17-24)44-31(35,36)37)21-40-28-38-19-25(20-39-28)41-12-14-42-15-13-41/h1-11,16-17,19-20H,12-15,18,21H2,(H,38,39,40).
What are the key properties of 5-morpholin-4-yl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine?
5-morpholin-4-yl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine has a molecular weight of 618.58 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-morpholin-4-yl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]pyrimidin-2-amine is sourced from PubChem (CID 59192661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).