[5-chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-morpholin-4-ylmethanone

C19H21ClF3N5O3 — CID 58539246

IUPAC[5-chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-morpholin-4-ylmethanone
SMILESCCNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C19H21ClF3N5O3/c1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-15(30-2)11(8-13(14)20)17(29)28-4-6-31-7-5-28/h8-10H,3-7H2,1-2H3,(H2,24,25,26,27)
InChIKeyLGBCWOJYVPMCOV-UHFFFAOYSA-N
MW459.86 g/mol
LogP3.81
Rot. Bonds6

About [5-chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-morpholin-4-ylmethanone

[5-chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-morpholin-4-ylmethanone (PubChem CID 58539246) has the molecular formula C19H21ClF3N5O3 and a molecular weight of 459.86 g/mol. Its IUPAC name is [5-chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-morpholin-4-ylmethanone
PubChem CID58539246
Molecular FormulaC19H21ClF3N5O3
Molecular Weight459.86 g/mol
Exact Mass459.13
IUPAC Name[5-chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-morpholin-4-ylmethanone
SMILESCCNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F
InChIInChI=1S/C19H21ClF3N5O3/c1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-15(30-2)11(8-13(14)20)17(29)28-4-6-31-7-5-28/h8-10H,3-7H2,1-2H3,(H2,24,25,26,27)
InChIKeyLGBCWOJYVPMCOV-UHFFFAOYSA-N
XLogP3.81
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.86
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2,5-Dimethoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 71457164
4-Amino-5-chloro-2-methoxy-benzoic acid 2-(4-pyrimidin-2-yl-piperazin-1-yl)-ethyl ester
CID 9800656
2-(3-aminopropoxy)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-piperidin-1-ylbenzamide
CID 44434235
2-(3-aminopropoxy)-N-[2-[(5-chloro-2-pyridinyl)carbamoyl]phenyl]-4-morpholin-4-ylbenzamide
CID 44434237
[5-Fluoro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 54755067
4-(9-Cyclopentyl-7,7-difluoro-5-methyl-6-oxo-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b][1,4]diazepin-2-ylamino)-2-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 57955660
[5-Chloro-2-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58539106
[2-Chloro-5-methoxy-4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
CID 58539109
4-[[4-[(4-Aminocyclohexyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxybenzamide
CID 166629564
4-amino-5-chloro-2-methoxy-N-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]benzamide
CID 54575224
4-Amino-5-chloro-2-methoxy-benzoic acid 2-[4-(2-chloro-pyrimidin-5-yl)-piperazin-1-yl]-ethyl ester
CID 10526438
4-Amino-5-chloro-2-methoxy-benzoic acid 2-(4-pyridin-2-yl-piperazin-1-yl)-ethyl ester
CID 10644148

Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-morpholin-4-ylmethanone?
The IUPAC name of [5-chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-morpholin-4-ylmethanone (CID 58539246) is [5-chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-morpholin-4-ylmethanone is CCNc1nc(Nc2cc(OC)c(C(=O)N3CCOCC3)cc2Cl)ncc1C(F)(F)F.
What is the InChIKey of [5-chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-morpholin-4-ylmethanone?
The InChIKey is LGBCWOJYVPMCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N5O3/c1-3-24-16-12(19(21,22)23)10-25-18(27-16)26-14-9-15(30-2)11(8-13(14)20)17(29)28-4-6-31-7-5-28/h8-10H,3-7H2,1-2H3,(H2,24,25,26,27).
What are the key properties of [5-chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-morpholin-4-ylmethanone?
[5-chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-morpholin-4-ylmethanone has a molecular weight of 459.86 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methoxyphenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 58539246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).