N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4-diethoxybenzamide;2,2,2-trifluoroacetic acid

C26H36F3N5O5 — CID 68979537

IUPACN-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4-diethoxybenzamide;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc(C(=O)NC2CCC(Nc3nc(N(C)C)ncc3C)CC2)cc1OCC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H35N5O3.C2HF3O2/c1-6-31-20-13-8-17(14-21(20)32-7-2)23(30)27-19-11-9-18(10-12-19)26-22-16(3)15-25-24(28-22)29(4)5;3-2(4,5)1(6)7/h8,13-15,18-19H,6-7,9-12H2,1-5H3,(H,27,30)(H,25,26,28);(H,6,7)
InChIKeyKFIQBIIWMVKLCS-UHFFFAOYSA-N
MW555.60 g/mol
LogP4.43
Rot. Bonds9

About N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4-diethoxybenzamide;2,2,2-trifluoroacetic acid

N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4-diethoxybenzamide;2,2,2-trifluoroacetic acid (PubChem CID 68979537) has the molecular formula C26H36F3N5O5 and a molecular weight of 555.60 g/mol. Its IUPAC name is N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4-diethoxybenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4-diethoxybenzamide;2,2,2-trifluoroacetic acid
PubChem CID68979537
Molecular FormulaC26H36F3N5O5
Molecular Weight555.60 g/mol
Exact Mass555.27
IUPAC NameN-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4-diethoxybenzamide;2,2,2-trifluoroacetic acid
SMILESCCOc1ccc(C(=O)NC2CCC(Nc3nc(N(C)C)ncc3C)CC2)cc1OCC.O=C(O)C(F)(F)F
InChIInChI=1S/C24H35N5O3.C2HF3O2/c1-6-31-20-13-8-17(14-21(20)32-7-2)23(30)27-19-11-9-18(10-12-19)26-22-16(3)15-25-24(28-22)29(4)5;3-2(4,5)1(6)7/h8,13-15,18-19H,6-7,9-12H2,1-5H3,(H,27,30)(H,25,26,28);(H,6,7)
InChIKeyKFIQBIIWMVKLCS-UHFFFAOYSA-N
XLogP4.43
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4-diethoxybenzamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)benzo[d][1,3]dioxole-5-carboxamide
CID 46886477
N-[(3,4-dimethoxyphenyl)methyl]-3-[1-[[2-(pyrimidin-2-ylamino)-4-pyridinyl]oxy]ethyl]benzamide
CID 141482504
4-(3,4-dimethoxyphenyl)-N-(oxan-4-yl)-2-(trifluoromethyl)pyrimidine-5-carboxamide
CID 142592661
3-cyclopentyloxy-4-methoxy-N-pyrimidin-2-yl-benzamide
CID 9995708
US11168102, Example 21-10.
CID 156352693
3,4-dimethoxy-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 2548235
N-[(3,4-dimethoxyphenyl)methyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]pyrimidine-5-carboxamide
CID 168269157
US10188653, Example 2
CID 118366225
3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxy-N-(4-pyrimidinylmethyl)benzamide
CID 26318397
3,4-dimethoxy-N-{1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}benzamide
CID 91892405
N-{4-[(Dimethylamino)methyl]-1-(pyrimidin-2-YL)pyrrolidin-3-YL}-3,4-dimethoxybenzamide
CID 91911056
N-(4-{[4-(diethylamino)-6-methylpyrimidin-2-yl]amino}phenyl)-3,4-diethoxybenzamide
CID 18566720

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4-diethoxybenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4-diethoxybenzamide;2,2,2-trifluoroacetic acid (CID 68979537) is N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4-diethoxybenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4-diethoxybenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4-diethoxybenzamide;2,2,2-trifluoroacetic acid is CCOc1ccc(C(=O)NC2CCC(Nc3nc(N(C)C)ncc3C)CC2)cc1OCC.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4-diethoxybenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is KFIQBIIWMVKLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3.C2HF3O2/c1-6-31-20-13-8-17(14-21(20)32-7-2)23(30)27-19-11-9-18(10-12-19)26-22-16(3)15-25-24(28-22)29(4)5;3-2(4,5)1(6)7/h8,13-15,18-19H,6-7,9-12H2,1-5H3,(H,27,30)(H,25,26,28);(H,6,7).
What are the key properties of N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4-diethoxybenzamide;2,2,2-trifluoroacetic acid?
N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4-diethoxybenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 555.60 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(dimethylamino)-5-methylpyrimidin-4-yl]amino]cyclohexyl]-3,4-diethoxybenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68979537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).