N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide

C25H25F6N5O — CID 54244080

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide
SMILESCN(C)CCNc1ncc(-c2ccccc2)c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H25F6N5O/c1-35(2)10-9-32-23-33-14-20(17-7-5-4-6-8-17)21(34-23)22(37)36(3)15-16-11-18(24(26,27)28)13-19(12-16)25(29,30)31/h4-8,11-14H,9-10,15H2,1-3H3,(H,32,33,34)
InChIKeyQRZYOYRKUIEBSJ-UHFFFAOYSA-N
MW525.50 g/mol
LogP5.43
Rot. Bonds8

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide (PubChem CID 54244080) has the molecular formula C25H25F6N5O and a molecular weight of 525.50 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide
PubChem CID54244080
Molecular FormulaC25H25F6N5O
Molecular Weight525.50 g/mol
Exact Mass525.20
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide
SMILESCN(C)CCNc1ncc(-c2ccccc2)c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1
InChIInChI=1S/C25H25F6N5O/c1-35(2)10-9-32-23-33-14-20(17-7-5-4-6-8-17)21(34-23)22(37)36(3)15-16-11-18(24(26,27)28)13-19(12-16)25(29,30)31/h4-8,11-14H,9-10,15H2,1-3H3,(H,32,33,34)
InChIKeyQRZYOYRKUIEBSJ-UHFFFAOYSA-N
XLogP5.43
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenylpyrimidine-4-carboxamide;N,N-dimethylformamide
CID 159797244
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethoxy]-N-methyl-5-naphthalen-1-ylpyrimidine-4-carboxamide;2-(dimethylamino)ethanol
CID 159823645
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-4-(4-fluorophenoxy)-N-methylpyrimidine-5-carboxamide;N',N'-dimethylethane-1,2-diamine
CID 160738074
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide
CID 142667584
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)propoxy]-N-methyl-5-(2-methylphenyl)pyrimidine-4-carboxamide;2-(dimethylamino)propan-1-ol
CID 161355286
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(4-fluoro-2-methylphenyl)-N-methyl-2-methylsulfanylpyrimidine-4-carboxamide
CID 54277578
N-benzyl-5-[2-(dimethylamino)ethylamino]-N-methylpyridine-2-carboxamide
CID 109185471
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-chlorophenyl)-N-methyl-2-[(4-methylpiperazin-1-yl)methyl]pyrimidine-4-carboxamide
CID 54348057
2-[2-(dimethylamino)ethylamino]-5-(4-fluoro-2-methylphenyl)pyrimidine-4-carboxylic acid
CID 23512572
N',N'-dimethyl-N-(5-phenylpyrimidin-2-yl)ethane-1,2-diamine
CID 3613650
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-naphthalen-1-yl-2-sulfonyl-1H-pyrimidine-6-carboxamide
CID 161424774
N-[2-[3,5-bis(trifluoromethyl)phenyl]propan-2-yl]-4-(4-chlorophenoxy)-2-[2-(dimethylamino)ethylamino]-N-methylpyrimidine-5-carboxamide
CID 10304237

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide (CID 54244080) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide is CN(C)CCNc1ncc(-c2ccccc2)c(C(=O)N(C)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide?
The InChIKey is QRZYOYRKUIEBSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N5O/c1-35(2)10-9-32-23-33-14-20(17-7-5-4-6-8-17)21(34-23)22(37)36(3)15-16-11-18(24(26,27)28)13-19(12-16)25(29,30)31/h4-8,11-14H,9-10,15H2,1-3H3,(H,32,33,34).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide has a molecular weight of 525.50 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 54244080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).