N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine

C32H27F9N4O2 — CID 86626833

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
SMILESFC(F)(F)c1cc(CN(Cc2cc(C(F)(F)F)ccc2OCc2ccccc2)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H27F9N4O2/c33-30(34,35)24-6-7-28(47-20-21-4-2-1-3-5-21)23(14-24)19-45(29-42-16-27(17-43-29)44-8-10-46-11-9-44)18-22-12-25(31(36,37)38)15-26(13-22)32(39,40)41/h1-7,12-17H,8-11,18-20H2
InChIKeyZWVIGQGQYBELFJ-UHFFFAOYSA-N
MW670.58 g/mol
LogP8.16
Rot. Bonds9

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine (PubChem CID 86626833) has the molecular formula C32H27F9N4O2 and a molecular weight of 670.58 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
PubChem CID86626833
Molecular FormulaC32H27F9N4O2
Molecular Weight670.58 g/mol
Exact Mass670.20
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
SMILESFC(F)(F)c1cc(CN(Cc2cc(C(F)(F)F)ccc2OCc2ccccc2)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H27F9N4O2/c33-30(34,35)24-6-7-28(47-20-21-4-2-1-3-5-21)23(14-24)19-45(29-42-16-27(17-43-29)44-8-10-46-11-9-44)18-22-12-25(31(36,37)38)15-26(13-22)32(39,40)41/h1-7,12-17H,8-11,18-20H2
InChIKeyZWVIGQGQYBELFJ-UHFFFAOYSA-N
XLogP8.16
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.58
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-morpholin-4-ylpyrimidin-2-amine
CID 134145995
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(2-methoxyethoxy)-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine
CID 134150151
5-[(3,5-dimethoxyphenyl)methylideneamino]-N-(4-morpholin-4-ylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrimidin-2-amine
CID 137365217
4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)-5-[[3-(trifluoromethoxy)phenyl]methylideneamino]pyrimidin-2-amine
CID 137365229
5-[[3,5-bis(trifluoromethyl)phenyl]methylideneamino]-4-(2-methoxy-4-methylphenoxy)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 137365245
4-(4-(3-(4-Methylpiperazin-1-yl)propoxy)-3-(trifluoromethyl)phenyl)pyrimidine-2-carbonitrile
CID 49862228
N-[1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidin-4-yl]acetamide
CID 134131922
1-[2-[[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]amino]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 134134664
5-(4-aminopiperidin-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]pyrimidin-2-amine
CID 134138667
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-5-piperazin-1-ylpyrimidin-2-amine
CID 134139452
3,5-Dimethyl-4-[2-[4-(morpholinomethyl)anilino]pyrimidin-4-yl]oxy-benzonitrile
CID 146000173
2-(4-(3-Phenyl-3-(4-(trifluoromethyl)phenoxy)propyl)piperazin-1-yl)pyrimidine
CID 10646854

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine (CID 86626833) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine is FC(F)(F)c1cc(CN(Cc2cc(C(F)(F)F)ccc2OCc2ccccc2)c2ncc(N3CCOCC3)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
The InChIKey is ZWVIGQGQYBELFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F9N4O2/c33-30(34,35)24-6-7-28(47-20-21-4-2-1-3-5-21)23(14-24)19-45(29-42-16-27(17-43-29)44-8-10-46-11-9-44)18-22-12-25(31(36,37)38)15-26(13-22)32(39,40)41/h1-7,12-17H,8-11,18-20H2.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-morpholin-4-yl-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine has a molecular weight of 670.58 g/mol, XLogP of 8.16, 9 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]-5-morpholin-4-yl-N-[[2-phenylmethoxy-5-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 86626833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).