2-ethoxy-6-fluoro-4-[2-(methylamino)-6-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]benzonitrile

C19H22FN5O — CID 76807029

IUPAC2-ethoxy-6-fluoro-4-[2-(methylamino)-6-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]benzonitrile
SMILESCCOc1cc(-c2cc(N3CCCC3C)nc(NC)n2)cc(F)c1C#N
InChIInChI=1S/C19H22FN5O/c1-4-26-17-9-13(8-15(20)14(17)11-21)16-10-18(24-19(22-3)23-16)25-7-5-6-12(25)2/h8-10,12H,4-7H2,1-3H3,(H,22,23,24)
InChIKeyVAXVOVSHGPSSEJ-UHFFFAOYSA-N
MW355.42 g/mol
LogP3.58
Rot. Bonds5

About 2-ethoxy-6-fluoro-4-[2-(methylamino)-6-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]benzonitrile

2-ethoxy-6-fluoro-4-[2-(methylamino)-6-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]benzonitrile (PubChem CID 76807029) has the molecular formula C19H22FN5O and a molecular weight of 355.42 g/mol. Its IUPAC name is 2-ethoxy-6-fluoro-4-[2-(methylamino)-6-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-ethoxy-6-fluoro-4-[2-(methylamino)-6-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]benzonitrile
PubChem CID76807029
Molecular FormulaC19H22FN5O
Molecular Weight355.42 g/mol
Exact Mass355.18
IUPAC Name2-ethoxy-6-fluoro-4-[2-(methylamino)-6-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]benzonitrile
SMILESCCOc1cc(-c2cc(N3CCCC3C)nc(NC)n2)cc(F)c1C#N
InChIInChI=1S/C19H22FN5O/c1-4-26-17-9-13(8-15(20)14(17)11-21)16-10-18(24-19(22-3)23-16)25-7-5-6-12(25)2/h8-10,12H,4-7H2,1-3H3,(H,22,23,24)
InChIKeyVAXVOVSHGPSSEJ-UHFFFAOYSA-N
XLogP3.58
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[6-[(3R)-3-ethylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]-2,6-difluorobenzonitrile
CID 58504475
4-methoxy-6-[2-(methylamino)-6-[(2R)-2-methylpyrrolidin-1-yl]pyrimidin-4-yl]-1H-indazol-3-amine
CID 46215124
4-[6-[(3R)-3-aminopiperidin-1-yl]-2-(methylamino)pyrimidin-4-yl]-2-fluorobenzonitrile
CID 58504604
4-ethoxy-6-[2-(methylamino)-6-[(3R)-3-propan-2-ylmorpholin-4-yl]pyrimidin-4-yl]-1H-indazol-3-amine
CID 58504789
2-fluoro-4-[6-[(2S,5R)-2-(hydroxymethyl)-5-methylmorpholin-4-yl]-2-(methylamino)pyrimidin-4-yl]benzonitrile
CID 58504779
tert-butyl N-[(3R)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 58504568
tert-butyl-[(3R,6S)-1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-6-methylpiperidin-3-yl]carbamic acid
CID 66990817
4-ethoxy-6-(2-methylpyrrolidin-1-yl)pyrimidine
CID 133484854
N-acetyl-N-[4-(4-cyano-3,5-difluorophenyl)-6-morpholin-4-ylpyrimidin-2-yl]acetamide;N-[4-(4-cyano-3,5-difluorophenyl)-6-morpholin-4-ylpyrimidin-2-yl]acetamide
CID 159983136
6-[6-(3-ethylmorpholin-4-yl)-2-(methylamino)pyrimidin-4-yl]-4-fluoro-1H-indazol-3-amine
CID 75150958
6-[2-(methylamino)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]-4-methylsulfanyl-1H-indazol-3-amine
CID 58504699
5-chloro-6-[4-[6-(4-fluorophenyl)-2-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 66838862

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-fluoro-4-[2-(methylamino)-6-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-ethoxy-6-fluoro-4-[2-(methylamino)-6-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]benzonitrile (CID 76807029) is 2-ethoxy-6-fluoro-4-[2-(methylamino)-6-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-ethoxy-6-fluoro-4-[2-(methylamino)-6-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-ethoxy-6-fluoro-4-[2-(methylamino)-6-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]benzonitrile is CCOc1cc(-c2cc(N3CCCC3C)nc(NC)n2)cc(F)c1C#N.
What is the InChIKey of 2-ethoxy-6-fluoro-4-[2-(methylamino)-6-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]benzonitrile?
The InChIKey is VAXVOVSHGPSSEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O/c1-4-26-17-9-13(8-15(20)14(17)11-21)16-10-18(24-19(22-3)23-16)25-7-5-6-12(25)2/h8-10,12H,4-7H2,1-3H3,(H,22,23,24).
What are the key properties of 2-ethoxy-6-fluoro-4-[2-(methylamino)-6-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]benzonitrile?
2-ethoxy-6-fluoro-4-[2-(methylamino)-6-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]benzonitrile has a molecular weight of 355.42 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-fluoro-4-[2-(methylamino)-6-(2-methylpyrrolidin-1-yl)pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 76807029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).