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

C27H27F6N5O2 — CID 10281367

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESCc1ccccc1Oc1nc(N2CCN(C)CC2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H27F6N5O2/c1-17-6-4-5-7-22(17)40-23-21(15-34-25(35-23)38-10-8-36(2)9-11-38)24(39)37(3)16-18-12-19(26(28,29)30)14-20(13-18)27(31,32)33/h4-7,12-15H,8-11,16H2,1-3H3
InChIKeyCWVPKHZZLZNKNE-UHFFFAOYSA-N
MW567.53 g/mol
LogP5.64
Rot. Bonds6

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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (PubChem CID 10281367) has the molecular formula C27H27F6N5O2 and a molecular weight of 567.53 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
PubChem CID10281367
Molecular FormulaC27H27F6N5O2
Molecular Weight567.53 g/mol
Exact Mass567.21
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESCc1ccccc1Oc1nc(N2CCN(C)CC2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H27F6N5O2/c1-17-6-4-5-7-22(17)40-23-21(15-34-25(35-23)38-10-8-36(2)9-11-38)24(39)37(3)16-18-12-19(26(28,29)30)14-20(13-18)27(31,32)33/h4-7,12-15H,8-11,16H2,1-3H3
InChIKeyCWVPKHZZLZNKNE-UHFFFAOYSA-N
XLogP5.64
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.53
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-cyanoanilino)-5-[(E)-3-oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]prop-1-enyl]pyrimidin-4-yl]oxy-3,5-dimethyl-benzonitrile
CID 162620893
[(1R,6S)-8-(2-phenylpyrimidin-4-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]methanone
CID 84973028
4-(3-chlorophenoxy)-N,N-diethyl-2-phenylpyrimidine-5-carboxamide
CID 42670094
6-[(2,4-Difluorophenyl)methyl]-2-(3-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134806217
2-(5-Fluoro-2-methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134806221
2-(2-Methoxyphenyl)-6-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134806249
6-[(2,4-Difluorophenyl)methyl]-2-(2-fluoro-3-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134806883
2-(5-Fluoro-2-methoxyphenyl)-6-(2-methoxyethyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134807998
6-[(4-Methoxyphenyl)methyl]-2-[3-(trifluoromethyl)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134808961
6-(2-Methoxyethyl)-2-[3-(trifluoromethoxy)phenyl]-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134809570
6-[(2,4-Difluorophenyl)methyl]-2-(2-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134810632
6-(Cyclopropylmethyl)-2-(2-fluoro-6-methoxyphenyl)-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-5-one
CID 134810690

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide (CID 10281367) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is Cc1ccccc1Oc1nc(N2CCN(C)CC2)ncc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is CWVPKHZZLZNKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F6N5O2/c1-17-6-4-5-7-22(17)40-23-21(15-34-25(35-23)38-10-8-36(2)9-11-38)24(39)37(3)16-18-12-19(26(28,29)30)14-20(13-18)27(31,32)33/h4-7,12-15H,8-11,16H2,1-3H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 567.53 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-(2-methylphenoxy)-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 10281367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).