6-amino-2-[2-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

C21H20F3N5O2 — CID 134333136

IUPAC6-amino-2-[2-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESCN(C)Cc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1-c1nc(N)cc(C(N)=O)n1
InChIInChI=1S/C21H20F3N5O2/c1-29(2)11-12-9-15(31-14-5-3-13(4-6-14)21(22,23)24)7-8-16(12)20-27-17(19(26)30)10-18(25)28-20/h3-10H,11H2,1-2H3,(H2,26,30)(H2,25,27,28)
InChIKeyBYBQUGYROXVHPK-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.70
Rot. Bonds6

About 6-amino-2-[2-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide

6-amino-2-[2-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (PubChem CID 134333136) has the molecular formula C21H20F3N5O2 and a molecular weight of 431.42 g/mol. Its IUPAC name is 6-amino-2-[2-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-amino-2-[2-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
PubChem CID134333136
Molecular FormulaC21H20F3N5O2
Molecular Weight431.42 g/mol
Exact Mass431.16
IUPAC Name6-amino-2-[2-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide
SMILESCN(C)Cc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1-c1nc(N)cc(C(N)=O)n1
InChIInChI=1S/C21H20F3N5O2/c1-29(2)11-12-9-15(31-14-5-3-13(4-6-14)21(22,23)24)7-8-16(12)20-27-17(19(26)30)10-18(25)28-20/h3-10H,11H2,1-2H3,(H2,26,30)(H2,25,27,28)
InChIKeyBYBQUGYROXVHPK-UHFFFAOYSA-N
XLogP3.70
TPSA107.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[2-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-amino-2-[2-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide (CID 134333136) is 6-amino-2-[2-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-amino-2-[2-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-amino-2-[2-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is CN(C)Cc1cc(Oc2ccc(C(F)(F)F)cc2)ccc1-c1nc(N)cc(C(N)=O)n1.
What is the InChIKey of 6-amino-2-[2-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
The InChIKey is BYBQUGYROXVHPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2/c1-29(2)11-12-9-15(31-14-5-3-13(4-6-14)21(22,23)24)7-8-16(12)20-27-17(19(26)30)10-18(25)28-20/h3-10H,11H2,1-2H3,(H2,26,30)(H2,25,27,28).
What are the key properties of 6-amino-2-[2-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide?
6-amino-2-[2-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide has a molecular weight of 431.42 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[2-[(dimethylamino)methyl]-4-[4-(trifluoromethyl)phenoxy]phenyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 134333136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).