5-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

C22H28F3N5O — CID 117087288

IUPAC5-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESCc1cnc(N2CCC(N3CCOCC3)CC2)nc1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H28F3N5O/c1-16-14-27-21(30-7-5-19(6-8-30)29-9-11-31-12-10-29)28-20(16)26-15-17-3-2-4-18(13-17)22(23,24)25/h2-4,13-14,19H,5-12,15H2,1H3,(H,26,27,28)
InChIKeyMFUKAIXPAKIAQG-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.72
Rot. Bonds5

About 5-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine

5-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 117087288) has the molecular formula C22H28F3N5O and a molecular weight of 435.49 g/mol. Its IUPAC name is 5-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
PubChem CID117087288
Molecular FormulaC22H28F3N5O
Molecular Weight435.49 g/mol
Exact Mass435.22
IUPAC Name5-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
SMILESCc1cnc(N2CCC(N3CCOCC3)CC2)nc1NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H28F3N5O/c1-16-14-27-21(30-7-5-19(6-8-30)29-9-11-31-12-10-29)28-20(16)26-15-17-3-2-4-18(13-17)22(23,24)25/h2-4,13-14,19H,5-12,15H2,1H3,(H,26,27,28)
InChIKeyMFUKAIXPAKIAQG-UHFFFAOYSA-N
XLogP3.72
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 5-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine (CID 117087288) is 5-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 5-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 5-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is Cc1cnc(N2CCC(N3CCOCC3)CC2)nc1NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is MFUKAIXPAKIAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O/c1-16-14-27-21(30-7-5-19(6-8-30)29-9-11-31-12-10-29)28-20(16)26-15-17-3-2-4-18(13-17)22(23,24)25/h2-4,13-14,19H,5-12,15H2,1H3,(H,26,27,28).
What are the key properties of 5-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine?
5-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 435.49 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-morpholin-4-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 117087288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).