2-fluoro-5-[2-[2-(2-hydroxyethoxy)ethylamino]-4-propan-2-ylpyrimidin-5-yl]benzamide

C18H23FN4O3 — CID 144668009

IUPAC2-fluoro-5-[2-[2-(2-hydroxyethoxy)ethylamino]-4-propan-2-ylpyrimidin-5-yl]benzamide
SMILESCC(C)c1nc(NCCOCCO)ncc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C18H23FN4O3/c1-11(2)16-14(12-3-4-15(19)13(9-12)17(20)25)10-22-18(23-16)21-5-7-26-8-6-24/h3-4,9-11,24H,5-8H2,1-2H3,(H2,20,25)(H,21,22,23)
InChIKeyZRGVSNXOLRIESA-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.93
Rot. Bonds9

About 2-fluoro-5-[2-[2-(2-hydroxyethoxy)ethylamino]-4-propan-2-ylpyrimidin-5-yl]benzamide

2-fluoro-5-[2-[2-(2-hydroxyethoxy)ethylamino]-4-propan-2-ylpyrimidin-5-yl]benzamide (PubChem CID 144668009) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is 2-fluoro-5-[2-[2-(2-hydroxyethoxy)ethylamino]-4-propan-2-ylpyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2-fluoro-5-[2-[2-(2-hydroxyethoxy)ethylamino]-4-propan-2-ylpyrimidin-5-yl]benzamide
PubChem CID144668009
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC Name2-fluoro-5-[2-[2-(2-hydroxyethoxy)ethylamino]-4-propan-2-ylpyrimidin-5-yl]benzamide
SMILESCC(C)c1nc(NCCOCCO)ncc1-c1ccc(F)c(C(N)=O)c1
InChIInChI=1S/C18H23FN4O3/c1-11(2)16-14(12-3-4-15(19)13(9-12)17(20)25)10-22-18(23-16)21-5-7-26-8-6-24/h3-4,9-11,24H,5-8H2,1-2H3,(H2,20,25)(H,21,22,23)
InChIKeyZRGVSNXOLRIESA-UHFFFAOYSA-N
XLogP1.93
TPSA110.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-5-[2-(methylamino)-4-propan-2-ylpyrimidin-5-yl]benzamide
CID 134467314
2-fluoro-5-[4-methyl-2-(2-morpholin-4-ylethylamino)pyrimidin-5-yl]benzamide
CID 90322943
tert-butyl N-[1-[5-(3-carbamoyl-4-fluorophenyl)pyrimidin-4-yl]-2-(3,5-difluorophenyl)ethyl]carbamate
CID 71185281
2-fluoro-5-[3-(2-propan-2-yloxyethylcarbamoyl)phenyl]benzamide
CID 122569346
2-[2-[(4,6-dimethylpyrimidin-2-yl)amino]ethoxy]ethanol
CID 60732417
3-amino-N-[5-[2-(2-hydroxyethoxy)ethylamino]-2-pyridinyl]propanamide
CID 82034177
5-[2-(cyclopropylmethylamino)-4-[1-[[2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetyl]amino]-2-(3,5-difluorophenyl)ethyl]pyrimidin-5-yl]-2-fluorobenzamide
CID 90281384
5-[2-(cyclopropylmethylamino)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-5-yl]-2-fluorobenzamide
CID 157328275
2-[2-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethoxy]ethanol
CID 80827312
2-fluoro-5-[4-methyl-2-(4-oxopiperidin-1-yl)pyrimidin-5-yl]benzamide
CID 90323012
2-[2-[2-[4-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]phenyl]anilino]ethoxy]ethoxy]ethanol
CID 10433809
4-fluoro-3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzamide
CID 106309827

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-[2-(2-hydroxyethoxy)ethylamino]-4-propan-2-ylpyrimidin-5-yl]benzamide?
The IUPAC name of 2-fluoro-5-[2-[2-(2-hydroxyethoxy)ethylamino]-4-propan-2-ylpyrimidin-5-yl]benzamide (CID 144668009) is 2-fluoro-5-[2-[2-(2-hydroxyethoxy)ethylamino]-4-propan-2-ylpyrimidin-5-yl]benzamide.
What is the SMILES notation for 2-fluoro-5-[2-[2-(2-hydroxyethoxy)ethylamino]-4-propan-2-ylpyrimidin-5-yl]benzamide?
The canonical SMILES for 2-fluoro-5-[2-[2-(2-hydroxyethoxy)ethylamino]-4-propan-2-ylpyrimidin-5-yl]benzamide is CC(C)c1nc(NCCOCCO)ncc1-c1ccc(F)c(C(N)=O)c1.
What is the InChIKey of 2-fluoro-5-[2-[2-(2-hydroxyethoxy)ethylamino]-4-propan-2-ylpyrimidin-5-yl]benzamide?
The InChIKey is ZRGVSNXOLRIESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-11(2)16-14(12-3-4-15(19)13(9-12)17(20)25)10-22-18(23-16)21-5-7-26-8-6-24/h3-4,9-11,24H,5-8H2,1-2H3,(H2,20,25)(H,21,22,23).
What are the key properties of 2-fluoro-5-[2-[2-(2-hydroxyethoxy)ethylamino]-4-propan-2-ylpyrimidin-5-yl]benzamide?
2-fluoro-5-[2-[2-(2-hydroxyethoxy)ethylamino]-4-propan-2-ylpyrimidin-5-yl]benzamide has a molecular weight of 362.41 g/mol, XLogP of 1.93, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[2-[2-(2-hydroxyethoxy)ethylamino]-4-propan-2-ylpyrimidin-5-yl]benzamide is sourced from PubChem (CID 144668009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).