2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

C22H20F3N3O — CID 123625262

IUPAC2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESCc1nc(NC2CCCc3ccccc32)cc(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C22H20F3N3O/c1-14-26-20(16-9-11-17(12-10-16)29-22(23,24)25)13-21(27-14)28-19-8-4-6-15-5-2-3-7-18(15)19/h2-3,5,7,9-13,19H,4,6,8H2,1H3,(H,26,27,28)
InChIKeyLBXHEPJQPQERAN-UHFFFAOYSA-N
MW399.42 g/mol
LogP5.84
Rot. Bonds4

About 2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine

2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (PubChem CID 123625262) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
PubChem CID123625262
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
SMILESCc1nc(NC2CCCc3ccccc32)cc(-c2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C22H20F3N3O/c1-14-26-20(16-9-11-17(12-10-16)29-22(23,24)25)13-21(27-14)28-19-8-4-6-15-5-2-3-7-18(15)19/h2-3,5,7,9-13,19H,4,6,8H2,1H3,(H,26,27,28)
InChIKeyLBXHEPJQPQERAN-UHFFFAOYSA-N
XLogP5.84
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The IUPAC name of 2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine (CID 123625262) is 2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine.
What is the SMILES notation for 2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The canonical SMILES for 2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is Cc1nc(NC2CCCc3ccccc32)cc(-c2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
The InChIKey is LBXHEPJQPQERAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c1-14-26-20(16-9-11-17(12-10-16)29-22(23,24)25)13-21(27-14)28-19-8-4-6-15-5-2-3-7-18(15)19/h2-3,5,7,9-13,19H,4,6,8H2,1H3,(H,26,27,28).
What are the key properties of 2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine?
2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine has a molecular weight of 399.42 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine is sourced from PubChem (CID 123625262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).