1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrimidine-5-carboxylic acid

C30H29F6N5O2 — CID 171924884

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrimidine-5-carboxylic acid
SMILESCN1CCN(c2ncc(C(=O)O)c(-c3cccc4ccccc34)n2)CC1.CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20N4O2.C10H9F6N/c1-23-9-11-24(12-10-23)20-21-13-17(19(25)26)18(22-20)16-8-4-6-14-5-2-3-7-15(14)16;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-8,13H,9-12H2,1H3,(H,25,26);2-4,17H,5H2,1H3
InChIKeyVMYZUCIVLSPCRR-UHFFFAOYSA-N
MW605.58 g/mol
LogP6.19
Rot. Bonds5

About 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrimidine-5-carboxylic acid

1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrimidine-5-carboxylic acid (PubChem CID 171924884) has the molecular formula C30H29F6N5O2 and a molecular weight of 605.58 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrimidine-5-carboxylic acid
PubChem CID171924884
Molecular FormulaC30H29F6N5O2
Molecular Weight605.58 g/mol
Exact Mass605.22
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrimidine-5-carboxylic acid
SMILESCN1CCN(c2ncc(C(=O)O)c(-c3cccc4ccccc34)n2)CC1.CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H20N4O2.C10H9F6N/c1-23-9-11-24(12-10-23)20-21-13-17(19(25)26)18(22-20)16-8-4-6-14-5-2-3-7-15(14)16;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-8,13H,9-12H2,1H3,(H,25,26);2-4,17H,5H2,1H3
InChIKeyVMYZUCIVLSPCRR-UHFFFAOYSA-N
XLogP6.19
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.58
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-methyl-4-naphthalen-1-ylpyrimidine-5-carboxylic acid
CID 171923888
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 57189926
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(2-methylphenyl)-4-(4-methylpiperazin-1-yl)benzoic acid
CID 162621439
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide
CID 90855108
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-[2-(dimethylamino)ethoxy]-5-naphthalen-1-ylpyrimidine-4-carboxylic acid
CID 171930408
4-methyl-2-(4-methylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 66504153
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide;1-methylpiperazine
CID 159912545
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxyphenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 54174725
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;5-(2-methylphenyl)-2-methylsulfanylpyrimidine-4-carboxylic acid
CID 162622665
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 91604342
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide;morpholine
CID 160692054
N-[(3,5-dimethoxyphenyl)methyl]-N-methyl-4-(2-methylphenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 54364079

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrimidine-5-carboxylic acid?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrimidine-5-carboxylic acid (CID 171924884) is 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrimidine-5-carboxylic acid?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrimidine-5-carboxylic acid is CN1CCN(c2ncc(C(=O)O)c(-c3cccc4ccccc34)n2)CC1.CNCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrimidine-5-carboxylic acid?
The InChIKey is VMYZUCIVLSPCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2.C10H9F6N/c1-23-9-11-24(12-10-23)20-21-13-17(19(25)26)18(22-20)16-8-4-6-14-5-2-3-7-15(14)16;1-17-5-6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-8,13H,9-12H2,1H3,(H,25,26);2-4,17H,5H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrimidine-5-carboxylic acid?
1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrimidine-5-carboxylic acid has a molecular weight of 605.58 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-N-methylmethanamine;2-(4-methylpiperazin-1-yl)-4-naphthalen-1-ylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 171924884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).