4-[2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine;dihydrochloride

C18H21Cl2F3N4O — CID 171365336

IUPAC4-[2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1ccc(-c2nc3c(c(N4CCOCC4)n2)CCNC3)cc1
InChIInChI=1S/C18H19F3N4O.2ClH/c19-18(20,21)13-3-1-12(2-4-13)16-23-15-11-22-6-5-14(15)17(24-16)25-7-9-26-10-8-25;;/h1-4,22H,5-11H2;2*1H
InChIKeyFIVSQORRZRSTJA-UHFFFAOYSA-N
MW437.29 g/mol
LogP3.49
Rot. Bonds2

About 4-[2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine;dihydrochloride

4-[2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine;dihydrochloride (PubChem CID 171365336) has the molecular formula C18H21Cl2F3N4O and a molecular weight of 437.29 g/mol. Its IUPAC name is 4-[2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine;dihydrochloride.

Molecular Properties

Compound Name4-[2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine;dihydrochloride
PubChem CID171365336
Molecular FormulaC18H21Cl2F3N4O
Molecular Weight437.29 g/mol
Exact Mass436.10
IUPAC Name4-[2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1ccc(-c2nc3c(c(N4CCOCC4)n2)CCNC3)cc1
InChIInChI=1S/C18H19F3N4O.2ClH/c19-18(20,21)13-3-1-12(2-4-13)16-23-15-11-22-6-5-14(15)17(24-16)25-7-9-26-10-8-25;;/h1-4,22H,5-11H2;2*1H
InChIKeyFIVSQORRZRSTJA-UHFFFAOYSA-N
XLogP3.49
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine;dihydrochloride?
The IUPAC name of 4-[2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine;dihydrochloride (CID 171365336) is 4-[2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine;dihydrochloride.
What is the SMILES notation for 4-[2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine;dihydrochloride?
The canonical SMILES for 4-[2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine;dihydrochloride is Cl.Cl.FC(F)(F)c1ccc(-c2nc3c(c(N4CCOCC4)n2)CCNC3)cc1.
What is the InChIKey of 4-[2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine;dihydrochloride?
The InChIKey is FIVSQORRZRSTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O.2ClH/c19-18(20,21)13-3-1-12(2-4-13)16-23-15-11-22-6-5-14(15)17(24-16)25-7-9-26-10-8-25;;/h1-4,22H,5-11H2;2*1H.
What are the key properties of 4-[2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine;dihydrochloride?
4-[2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine;dihydrochloride has a molecular weight of 437.29 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]morpholine;dihydrochloride is sourced from PubChem (CID 171365336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).