N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide;morpholine

C29H30BrF6N5O3 — CID 160692054

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide;morpholine
SMILESC1COCCN1.CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1Br
InChIInChI=1S/C25H21BrF6N4O2.C4H9NO/c1-35(14-15-10-16(24(27,28)29)12-17(11-15)25(30,31)32)22(37)19-13-33-23(36-6-8-38-9-7-36)34-21(19)18-4-2-3-5-20(18)26;1-3-6-4-2-5-1/h2-5,10-13H,6-9,14H2,1H3;5H,1-4H2
InChIKeyRPNLXTWKVDIKTL-UHFFFAOYSA-N
MW690.48 g/mol
LogP5.66
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide;morpholine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide;morpholine (PubChem CID 160692054) has the molecular formula C29H30BrF6N5O3 and a molecular weight of 690.48 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide;morpholine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide;morpholine
PubChem CID160692054
Molecular FormulaC29H30BrF6N5O3
Molecular Weight690.48 g/mol
Exact Mass689.14
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide;morpholine
SMILESC1COCCN1.CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1Br
InChIInChI=1S/C25H21BrF6N4O2.C4H9NO/c1-35(14-15-10-16(24(27,28)29)12-17(11-15)25(30,31)32)22(37)19-13-33-23(36-6-8-38-9-7-36)34-21(19)18-4-2-3-5-20(18)26;1-3-6-4-2-5-1/h2-5,10-13H,6-9,14H2,1H3;5H,1-4H2
InChIKeyRPNLXTWKVDIKTL-UHFFFAOYSA-N
XLogP5.66
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.48
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-methoxyphenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 54174725
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 54231163
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chloro-4-fluorophenyl)-N-methyl-2-piperazin-1-ylpyrimidine-5-carboxamide;piperazine
CID 162250393
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(2-methoxyphenyl)-N-methylpyrimidine-5-carboxamide
CID 57025212
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 57189926
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]-2-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-4-(4-fluorophenyl)-N-methylpyrimidine-5-carboxamide
CID 57072098
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-(4-methylpiperazin-1-yl)-4-phenoxypyrimidine-5-carboxamide
CID 90855108
N-[(4-tert-butylphenyl)methyl]-N-cyclopropyl-4-(2-fluorophenyl)-2-morpholin-4-ylpyrimidine-5-carboxamide
CID 11620083
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chlorophenyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 54299681
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chlorophenyl)-N-methyl-2-methylsulfonylpyrimidine-5-carboxamide
CID 54009887
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenoxy)-N-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 91604342

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide;morpholine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide;morpholine (CID 160692054) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide;morpholine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide;morpholine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide;morpholine is C1COCCN1.CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cnc(N2CCOCC2)nc1-c1ccccc1Br.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide;morpholine?
The InChIKey is RPNLXTWKVDIKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrF6N4O2.C4H9NO/c1-35(14-15-10-16(24(27,28)29)12-17(11-15)25(30,31)32)22(37)19-13-33-23(36-6-8-38-9-7-36)34-21(19)18-4-2-3-5-20(18)26;1-3-6-4-2-5-1/h2-5,10-13H,6-9,14H2,1H3;5H,1-4H2.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide;morpholine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide;morpholine has a molecular weight of 690.48 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-bromophenyl)-N-methyl-2-morpholin-4-ylpyrimidine-5-carboxamide;morpholine is sourced from PubChem (CID 160692054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).