N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

C26H24BrF6N5O — CID 57189926

IUPACN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)NCCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-c3ccccc3Br)n2)CC1
InChIInChI=1S/C26H24BrF6N5O/c1-37-8-10-38(11-9-37)24-35-15-20(22(36-24)19-4-2-3-5-21(19)27)23(39)34-7-6-16-12-17(25(28,29)30)14-18(13-16)26(31,32)33/h2-5,12-15H,6-11H2,1H3,(H,34,39)
InChIKeyLSRDXUOELUEHRK-UHFFFAOYSA-N
MW616.40 g/mol
LogP5.67
Rot. Bonds6

About N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide

N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (PubChem CID 57189926) has the molecular formula C26H24BrF6N5O and a molecular weight of 616.40 g/mol. Its IUPAC name is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
PubChem CID57189926
Molecular FormulaC26H24BrF6N5O
Molecular Weight616.40 g/mol
Exact Mass615.11
IUPAC NameN-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESCN1CCN(c2ncc(C(=O)NCCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-c3ccccc3Br)n2)CC1
InChIInChI=1S/C26H24BrF6N5O/c1-37-8-10-38(11-9-37)24-35-15-20(22(36-24)19-4-2-3-5-21(19)27)23(39)34-7-6-16-12-17(25(28,29)30)14-18(13-16)26(31,32)33/h2-5,12-15H,6-11H2,1H3,(H,34,39)
InChIKeyLSRDXUOELUEHRK-UHFFFAOYSA-N
XLogP5.67
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.40
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (CID 57189926) is N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is CN1CCN(c2ncc(C(=O)NCCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(-c3ccccc3Br)n2)CC1.
What is the InChIKey of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is LSRDXUOELUEHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrF6N5O/c1-37-8-10-38(11-9-37)24-35-15-20(22(36-24)19-4-2-3-5-21(19)27)23(39)34-7-6-16-12-17(25(28,29)30)14-18(13-16)26(31,32)33/h2-5,12-15H,6-11H2,1H3,(H,34,39).
What are the key properties of N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 616.40 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(2-bromophenyl)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 57189926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).