[5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

C18H17ClF5N5O3 — CID 71584697

IUPAC[5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2cc(OC(F)F)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C18H17ClF5N5O3/c1-25-14-10(18(22,23)24)8-26-17(28-14)27-12-7-13(32-16(20)21)9(6-11(12)19)15(30)29-2-4-31-5-3-29/h6-8,16H,2-5H2,1H3,(H2,25,26,27,28)
InChIKeyLLVZVZLOEMHEES-UHFFFAOYSA-N
MW481.81 g/mol
LogP4.01
Rot. Bonds6

About [5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

[5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 71584697) has the molecular formula C18H17ClF5N5O3 and a molecular weight of 481.81 g/mol. Its IUPAC name is [5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID71584697
Molecular FormulaC18H17ClF5N5O3
Molecular Weight481.81 g/mol
Exact Mass481.09
IUPAC Name[5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2cc(OC(F)F)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C18H17ClF5N5O3/c1-25-14-10(18(22,23)24)8-26-17(28-14)27-12-7-13(32-16(20)21)9(6-11(12)19)15(30)29-2-4-31-5-3-29/h6-8,16H,2-5H2,1H3,(H2,25,26,27,28)
InChIKeyLLVZVZLOEMHEES-UHFFFAOYSA-N
XLogP4.01
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.81
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71585069
[3-fluoro-2,6-dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone;methyl 4-amino-2,6-dimethoxybenzoate
CID 159983616
[5-(fluoromethoxy)-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 71581814
(E)-3-[3-amino-4-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1-morpholin-4-ylprop-2-en-1-one
CID 174321800
[5-chloro-4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2-methoxyphenyl]-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 58539110
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-morpholin-4-ylmethanone
CID 171597779
[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-[2-fluoro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 71585006
2-[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-2,5-dimethoxyphenyl]-1-morpholin-4-ylethanone
CID 58539233
2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141339238
[4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 170335043
[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoro-5-methoxyphenyl]-morpholin-4-ylmethanone;4-methylbenzenesulfonic acid
CID 78357832
3-[5-chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 175488908

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 71584697) is [5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is CNc1nc(Nc2cc(OC(F)F)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F.
What is the InChIKey of [5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is LLVZVZLOEMHEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF5N5O3/c1-25-14-10(18(22,23)24)8-26-17(28-14)27-12-7-13(32-16(20)21)9(6-11(12)19)15(30)29-2-4-31-5-3-29/h6-8,16H,2-5H2,1H3,(H2,25,26,27,28).
What are the key properties of [5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
[5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 481.81 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 71584697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).