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

C18H18F5N5O3 — CID 71585069

IUPAC[3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC(F)F)ncc1C(F)(F)F
InChIInChI=1S/C18H18F5N5O3/c1-24-14-11(18(21,22)23)9-25-17(27-14)26-12-3-2-10(8-13(12)31-16(19)20)15(29)28-4-6-30-7-5-28/h2-3,8-9,16H,4-7H2,1H3,(H2,24,25,26,27)
InChIKeyHUYAQXOZMKXCKN-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.35
Rot. Bonds6

About [3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

[3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 71585069) has the molecular formula C18H18F5N5O3 and a molecular weight of 447.36 g/mol. Its IUPAC name is [3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID71585069
Molecular FormulaC18H18F5N5O3
Molecular Weight447.36 g/mol
Exact Mass447.13
IUPAC Name[3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC(F)F)ncc1C(F)(F)F
InChIInChI=1S/C18H18F5N5O3/c1-24-14-11(18(21,22)23)9-25-17(27-14)26-12-3-2-10(8-13(12)31-16(19)20)15(29)28-4-6-30-7-5-28/h2-3,8-9,16H,4-7H2,1H3,(H2,24,25,26,27)
InChIKeyHUYAQXOZMKXCKN-UHFFFAOYSA-N
XLogP3.35
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[5-chloro-2-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71584697
[4-(3-bromopropyl)piperazin-1-yl]-[3-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 170335043
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-(4-methylpiperazin-1-yl)methanone
CID 143387728
2-N-[2-(2-fluoroethoxy)-4-morpholin-4-ylphenyl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141339238
[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
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-(3-morpholin-4-ylazetidin-1-yl)methanone
CID 58539103
[4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]-morpholin-4-ylmethanone
CID 171597779
[4-[(4-amino-5-bromopyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 121258187
[3-methoxy-4-[[4-(1H-pyrazol-5-ylmethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
CID 59606398
[4-[(5-cyclopropyl-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539186
[4-[[5-chloro-4-(2-methoxyethylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-morpholin-4-ylmethanone
CID 58539261
(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

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 71585069) is [3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC(F)F)ncc1C(F)(F)F.
What is the InChIKey of [3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is HUYAQXOZMKXCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N5O3/c1-24-14-11(18(21,22)23)9-25-17(27-14)26-12-3-2-10(8-13(12)31-16(19)20)15(29)28-4-6-30-7-5-28/h2-3,8-9,16H,4-7H2,1H3,(H2,24,25,26,27).
What are the key properties of [3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
[3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 447.36 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethoxy)-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 71585069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).