1-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1,3-dimethyl-3-[2-(trifluoromethyl)phenyl]guanidine

C22H30F3N7 — CID 122461396

IUPAC1-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1,3-dimethyl-3-[2-(trifluoromethyl)phenyl]guanidine
SMILES[H]/N=C(\N(C)c1nc(C)cc(NC2CCCN(CC)C2)n1)N(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H30F3N7/c1-5-32-12-8-9-16(14-32)28-19-13-15(2)27-21(29-19)31(4)20(26)30(3)18-11-7-6-10-17(18)22(23,24)25/h6-7,10-11,13,16,26H,5,8-9,12,14H2,1-4H3,(H,27,28,29)/b26-20-
InChIKeyPIKRDHSDMGQJRX-QOMWVZHYSA-N
MW449.53 g/mol
LogP4.21
Rot. Bonds5

About 1-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1,3-dimethyl-3-[2-(trifluoromethyl)phenyl]guanidine

1-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1,3-dimethyl-3-[2-(trifluoromethyl)phenyl]guanidine (PubChem CID 122461396) has the molecular formula C22H30F3N7 and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1,3-dimethyl-3-[2-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1,3-dimethyl-3-[2-(trifluoromethyl)phenyl]guanidine
PubChem CID122461396
Molecular FormulaC22H30F3N7
Molecular Weight449.53 g/mol
Exact Mass449.25
IUPAC Name1-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1,3-dimethyl-3-[2-(trifluoromethyl)phenyl]guanidine
SMILES[H]/N=C(\N(C)c1nc(C)cc(NC2CCCN(CC)C2)n1)N(C)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H30F3N7/c1-5-32-12-8-9-16(14-32)28-19-13-15(2)27-21(29-19)31(4)20(26)30(3)18-11-7-6-10-17(18)22(23,24)25/h6-7,10-11,13,16,26H,5,8-9,12,14H2,1-4H3,(H,27,28,29)/b26-20-
InChIKeyPIKRDHSDMGQJRX-QOMWVZHYSA-N
XLogP4.21
TPSA71.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1,3-dimethyl-3-[2-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1,3-dimethyl-3-[2-(trifluoromethyl)phenyl]guanidine (CID 122461396) is 1-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1,3-dimethyl-3-[2-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1,3-dimethyl-3-[2-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1,3-dimethyl-3-[2-(trifluoromethyl)phenyl]guanidine is [H]/N=C(\N(C)c1nc(C)cc(NC2CCCN(CC)C2)n1)N(C)c1ccccc1C(F)(F)F.
What is the InChIKey of 1-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1,3-dimethyl-3-[2-(trifluoromethyl)phenyl]guanidine?
The InChIKey is PIKRDHSDMGQJRX-QOMWVZHYSA-N. The full InChI is InChI=1S/C22H30F3N7/c1-5-32-12-8-9-16(14-32)28-19-13-15(2)27-21(29-19)31(4)20(26)30(3)18-11-7-6-10-17(18)22(23,24)25/h6-7,10-11,13,16,26H,5,8-9,12,14H2,1-4H3,(H,27,28,29)/b26-20-.
What are the key properties of 1-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1,3-dimethyl-3-[2-(trifluoromethyl)phenyl]guanidine?
1-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1,3-dimethyl-3-[2-(trifluoromethyl)phenyl]guanidine has a molecular weight of 449.53 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidin-2-yl]-1,3-dimethyl-3-[2-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 122461396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).