3-[6-[4-(2-fluoropropan-2-yloxy)anilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)benzamide

C22H23FN4O3 — CID 144886669

IUPAC3-[6-[4-(2-fluoropropan-2-yloxy)anilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)benzamide
SMILESCC(C)(F)Oc1ccc(Nc2cc(-c3cccc(C(=O)NCCO)c3)ncn2)cc1
InChIInChI=1S/C22H23FN4O3/c1-22(2,23)30-18-8-6-17(7-9-18)27-20-13-19(25-14-26-20)15-4-3-5-16(12-15)21(29)24-10-11-28/h3-9,12-14,28H,10-11H2,1-2H3,(H,24,29)(H,25,26,27)
InChIKeyZPQFBYVBDYKGDU-UHFFFAOYSA-N
MW410.45 g/mol
LogP3.69
Rot. Bonds8

About 3-[6-[4-(2-fluoropropan-2-yloxy)anilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)benzamide

3-[6-[4-(2-fluoropropan-2-yloxy)anilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)benzamide (PubChem CID 144886669) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-[6-[4-(2-fluoropropan-2-yloxy)anilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-[6-[4-(2-fluoropropan-2-yloxy)anilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)benzamide
PubChem CID144886669
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name3-[6-[4-(2-fluoropropan-2-yloxy)anilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)benzamide
SMILESCC(C)(F)Oc1ccc(Nc2cc(-c3cccc(C(=O)NCCO)c3)ncn2)cc1
InChIInChI=1S/C22H23FN4O3/c1-22(2,23)30-18-8-6-17(7-9-18)27-20-13-19(25-14-26-20)15-4-3-5-16(12-15)21(29)24-10-11-28/h3-9,12-14,28H,10-11H2,1-2H3,(H,24,29)(H,25,26,27)
InChIKeyZPQFBYVBDYKGDU-UHFFFAOYSA-N
XLogP3.69
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-propan-2-yl-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59982985
N-(pyridin-4-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59982983
N-[2-[2-[2-[2-[2-[2-[2-[(4-fluorobenzoyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 118226090
[4-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]phenyl]boronic acid
CID 123871838
N-(oxolan-2-ylmethyl)-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59983005
N-[2-(dimethylamino)ethyl]-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 59983044
N-[2-[2-[2-[[(4S)-2-bicyclo[2.2.0]hex-5-enyl]methoxy]ethoxy]ethoxy]ethyl]-3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzamide
CID 144886651
4-(2-fluoropropan-2-yloxy)-N-(2-hydroxyethyl)benzamide
CID 167046526
5,6-dihydroxy-N-[2-[2-[2-[[3-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]bicyclo[2.2.0]hexane-2-carboxamide
CID 123291206
3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]-N-(3-methoxypropyl)benzamide
CID 50783694
3-[6-[4-(trifluoromethyl)anilino]pyrimidin-4-yl]benzamide
CID 59982989
N-tert-butyl-3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]benzamide
CID 50783573

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(2-fluoropropan-2-yloxy)anilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 3-[6-[4-(2-fluoropropan-2-yloxy)anilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)benzamide (CID 144886669) is 3-[6-[4-(2-fluoropropan-2-yloxy)anilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 3-[6-[4-(2-fluoropropan-2-yloxy)anilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 3-[6-[4-(2-fluoropropan-2-yloxy)anilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)benzamide is CC(C)(F)Oc1ccc(Nc2cc(-c3cccc(C(=O)NCCO)c3)ncn2)cc1.
What is the InChIKey of 3-[6-[4-(2-fluoropropan-2-yloxy)anilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)benzamide?
The InChIKey is ZPQFBYVBDYKGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-22(2,23)30-18-8-6-17(7-9-18)27-20-13-19(25-14-26-20)15-4-3-5-16(12-15)21(29)24-10-11-28/h3-9,12-14,28H,10-11H2,1-2H3,(H,24,29)(H,25,26,27).
What are the key properties of 3-[6-[4-(2-fluoropropan-2-yloxy)anilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)benzamide?
3-[6-[4-(2-fluoropropan-2-yloxy)anilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)benzamide has a molecular weight of 410.45 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(2-fluoropropan-2-yloxy)anilino]pyrimidin-4-yl]-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 144886669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).