N-ethyl-N-(2-methoxyethyl)-4-[6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-6-morpholin-4-ylpyrimidin-2-amine

C22H31F3N4O2 — CID 123358382

IUPACN-ethyl-N-(2-methoxyethyl)-4-[6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-6-morpholin-4-ylpyrimidin-2-amine
SMILESC=CC(=C(C=C(C)C)C(F)(F)F)c1cc(N2CCOCC2)nc(N(CC)CCOC)n1
InChIInChI=1S/C22H31F3N4O2/c1-6-17(18(14-16(3)4)22(23,24)25)19-15-20(29-9-12-31-13-10-29)27-21(26-19)28(7-2)8-11-30-5/h6,14-15H,1,7-13H2,2-5H3
InChIKeyFKWVBDNXWYUDQA-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.25
Rot. Bonds9

About N-ethyl-N-(2-methoxyethyl)-4-[6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-6-morpholin-4-ylpyrimidin-2-amine

N-ethyl-N-(2-methoxyethyl)-4-[6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-6-morpholin-4-ylpyrimidin-2-amine (PubChem CID 123358382) has the molecular formula C22H31F3N4O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is N-ethyl-N-(2-methoxyethyl)-4-[6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-6-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-ethyl-N-(2-methoxyethyl)-4-[6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-6-morpholin-4-ylpyrimidin-2-amine
PubChem CID123358382
Molecular FormulaC22H31F3N4O2
Molecular Weight440.51 g/mol
Exact Mass440.24
IUPAC NameN-ethyl-N-(2-methoxyethyl)-4-[6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-6-morpholin-4-ylpyrimidin-2-amine
SMILESC=CC(=C(C=C(C)C)C(F)(F)F)c1cc(N2CCOCC2)nc(N(CC)CCOC)n1
InChIInChI=1S/C22H31F3N4O2/c1-6-17(18(14-16(3)4)22(23,24)25)19-15-20(29-9-12-31-13-10-29)27-21(26-19)28(7-2)8-11-30-5/h6,14-15H,1,7-13H2,2-5H3
InChIKeyFKWVBDNXWYUDQA-UHFFFAOYSA-N
XLogP4.25
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-(2-methoxyethyl)-4-[6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-6-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-ethyl-N-(2-methoxyethyl)-4-[6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-6-morpholin-4-ylpyrimidin-2-amine (CID 123358382) is N-ethyl-N-(2-methoxyethyl)-4-[6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-6-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-ethyl-N-(2-methoxyethyl)-4-[6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-6-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-ethyl-N-(2-methoxyethyl)-4-[6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-6-morpholin-4-ylpyrimidin-2-amine is C=CC(=C(C=C(C)C)C(F)(F)F)c1cc(N2CCOCC2)nc(N(CC)CCOC)n1.
What is the InChIKey of N-ethyl-N-(2-methoxyethyl)-4-[6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-6-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is FKWVBDNXWYUDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N4O2/c1-6-17(18(14-16(3)4)22(23,24)25)19-15-20(29-9-12-31-13-10-29)27-21(26-19)28(7-2)8-11-30-5/h6,14-15H,1,7-13H2,2-5H3.
What are the key properties of N-ethyl-N-(2-methoxyethyl)-4-[6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-6-morpholin-4-ylpyrimidin-2-amine?
N-ethyl-N-(2-methoxyethyl)-4-[6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-6-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 440.51 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(2-methoxyethyl)-4-[6-methyl-4-(trifluoromethyl)hepta-1,3,5-trien-3-yl]-6-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 123358382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).