N-ethyl-5-fluoro-2-[4-(morpholin-2-ylmethylamino)pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide

C21H28FN5O3 — CID 166151089

IUPACN-ethyl-5-fluoro-2-[4-(morpholin-2-ylmethylamino)pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1NCC1CNCCO1)C(C)C
InChIInChI=1S/C21H28FN5O3/c1-4-27(14(2)3)21(28)17-9-15(22)5-6-18(17)30-19-12-24-13-26-20(19)25-11-16-10-23-7-8-29-16/h5-6,9,12-14,16,23H,4,7-8,10-11H2,1-3H3,(H,24,25,26)
InChIKeyNAJYWLYLNIZNNX-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.68
Rot. Bonds8

About N-ethyl-5-fluoro-2-[4-(morpholin-2-ylmethylamino)pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide

N-ethyl-5-fluoro-2-[4-(morpholin-2-ylmethylamino)pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide (PubChem CID 166151089) has the molecular formula C21H28FN5O3 and a molecular weight of 417.49 g/mol. Its IUPAC name is N-ethyl-5-fluoro-2-[4-(morpholin-2-ylmethylamino)pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-ethyl-5-fluoro-2-[4-(morpholin-2-ylmethylamino)pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
PubChem CID166151089
Molecular FormulaC21H28FN5O3
Molecular Weight417.49 g/mol
Exact Mass417.22
IUPAC NameN-ethyl-5-fluoro-2-[4-(morpholin-2-ylmethylamino)pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1cncnc1NCC1CNCCO1)C(C)C
InChIInChI=1S/C21H28FN5O3/c1-4-27(14(2)3)21(28)17-9-15(22)5-6-18(17)30-19-12-24-13-26-20(19)25-11-16-10-23-7-8-29-16/h5-6,9,12-14,16,23H,4,7-8,10-11H2,1-3H3,(H,24,25,26)
InChIKeyNAJYWLYLNIZNNX-UHFFFAOYSA-N
XLogP2.68
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 2-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]morpholine-4-carboxylate
CID 166151035
N-ethyl-5-fluoro-2-(4-methylpyrimidin-5-yl)oxy-N-propan-2-ylbenzamide
CID 176925217
[4-[[4-[[[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]amino]methyl]piperidin-1-yl]methyl]cyclohexyl] carbamate
CID 175525204
N-ethyl-5-fluoro-2-[4-[6-[[6-[[(2R)-morpholin-2-yl]methyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide;hydrochloride
CID 176925003
N-ethyl-5-fluoro-2-[4-[6-[[6-[2-[(2S)-morpholin-2-yl]ethyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
CID 176923298
[(3S,4S)-1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]-4-fluoropyrrolidin-3-yl]methylcarbamic acid
CID 175831538
N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanylamino)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
CID 167205868
N-ethyl-2-[4-[(2S)-2-[[[4-(ethylsulfanyliminomethyl)cyclohexyl]methylamino]methyl]morpholin-4-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-ylbenzamide
CID 174024830
2-[4-[3-(aminomethyl)-3-methylazetidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 166150738
2-[4-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 167204893
[1-[5-[2-[ethyl(propan-2-yl)carbamoyl]-4-fluorophenoxy]pyrimidin-4-yl]piperidin-4-yl]methyl carbamate
CID 175525188
N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yloxy)piperidin-1-yl]pyrimidin-5-yl]oxybenzamide
CID 176924559

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-fluoro-2-[4-(morpholin-2-ylmethylamino)pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?
The IUPAC name of N-ethyl-5-fluoro-2-[4-(morpholin-2-ylmethylamino)pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide (CID 166151089) is N-ethyl-5-fluoro-2-[4-(morpholin-2-ylmethylamino)pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide.
What is the SMILES notation for N-ethyl-5-fluoro-2-[4-(morpholin-2-ylmethylamino)pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?
The canonical SMILES for N-ethyl-5-fluoro-2-[4-(morpholin-2-ylmethylamino)pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1NCC1CNCCO1)C(C)C.
What is the InChIKey of N-ethyl-5-fluoro-2-[4-(morpholin-2-ylmethylamino)pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?
The InChIKey is NAJYWLYLNIZNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN5O3/c1-4-27(14(2)3)21(28)17-9-15(22)5-6-18(17)30-19-12-24-13-26-20(19)25-11-16-10-23-7-8-29-16/h5-6,9,12-14,16,23H,4,7-8,10-11H2,1-3H3,(H,24,25,26).
What are the key properties of N-ethyl-5-fluoro-2-[4-(morpholin-2-ylmethylamino)pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?
N-ethyl-5-fluoro-2-[4-(morpholin-2-ylmethylamino)pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide has a molecular weight of 417.49 g/mol, XLogP of 2.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-fluoro-2-[4-(morpholin-2-ylmethylamino)pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 166151089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).