N-[3-(morpholin-4-ylmethyl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine

C22H21F3N4O — CID 90041903

IUPACN-[3-(morpholin-4-ylmethyl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccnc(Nc2cc(CN3CCOCC3)cc(-c3ccccc3)c2)n1
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)20-6-7-26-21(28-20)27-19-13-16(15-29-8-10-30-11-9-29)12-18(14-19)17-4-2-1-3-5-17/h1-7,12-14H,8-11,15H2,(H,26,27,28)
InChIKeySIYYFDADGGUFMK-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.74
Rot. Bonds5

About N-[3-(morpholin-4-ylmethyl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[3-(morpholin-4-ylmethyl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 90041903) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is N-[3-(morpholin-4-ylmethyl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(morpholin-4-ylmethyl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID90041903
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC NameN-[3-(morpholin-4-ylmethyl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccnc(Nc2cc(CN3CCOCC3)cc(-c3ccccc3)c2)n1
InChIInChI=1S/C22H21F3N4O/c23-22(24,25)20-6-7-26-21(28-20)27-19-13-16(15-29-8-10-30-11-9-29)12-18(14-19)17-4-2-1-3-5-17/h1-7,12-14H,8-11,15H2,(H,26,27,28)
InChIKeySIYYFDADGGUFMK-UHFFFAOYSA-N
XLogP4.74
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(morpholin-4-ylmethyl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-(morpholin-4-ylmethyl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 90041903) is N-[3-(morpholin-4-ylmethyl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-(morpholin-4-ylmethyl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-(morpholin-4-ylmethyl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1ccnc(Nc2cc(CN3CCOCC3)cc(-c3ccccc3)c2)n1.
What is the InChIKey of N-[3-(morpholin-4-ylmethyl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is SIYYFDADGGUFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c23-22(24,25)20-6-7-26-21(28-20)27-19-13-16(15-29-8-10-30-11-9-29)12-18(14-19)17-4-2-1-3-5-17/h1-7,12-14H,8-11,15H2,(H,26,27,28).
What are the key properties of N-[3-(morpholin-4-ylmethyl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[3-(morpholin-4-ylmethyl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 414.43 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(morpholin-4-ylmethyl)-5-phenylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 90041903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).