2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate;hydrochloride

C22H25ClFN5O2 — CID 90353088

IUPAC2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate;hydrochloride
SMILESCCN(CC)CCOC(=O)c1ccc(Nc2ccnc(-c3cccnc3)n2)cc1F.Cl
InChIInChI=1S/C22H24FN5O2.ClH/c1-3-28(4-2)12-13-30-22(29)18-8-7-17(14-19(18)23)26-20-9-11-25-21(27-20)16-6-5-10-24-15-16;/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,25,26,27);1H
InChIKeyWUJPSWTYWYNYAH-UHFFFAOYSA-N
MW445.93 g/mol
LogP4.34
Rot. Bonds9

About 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate;hydrochloride

2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate;hydrochloride (PubChem CID 90353088) has the molecular formula C22H25ClFN5O2 and a molecular weight of 445.93 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate;hydrochloride.

Molecular Properties

Compound Name2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate;hydrochloride
PubChem CID90353088
Molecular FormulaC22H25ClFN5O2
Molecular Weight445.93 g/mol
Exact Mass445.17
IUPAC Name2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate;hydrochloride
SMILESCCN(CC)CCOC(=O)c1ccc(Nc2ccnc(-c3cccnc3)n2)cc1F.Cl
InChIInChI=1S/C22H24FN5O2.ClH/c1-3-28(4-2)12-13-30-22(29)18-8-7-17(14-19(18)23)26-20-9-11-25-21(27-20)16-6-5-10-24-15-16;/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,25,26,27);1H
InChIKeyWUJPSWTYWYNYAH-UHFFFAOYSA-N
XLogP4.34
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate;hydrochloride with MolForge

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Related Compounds

Morniflumate
CID 72106
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
Bisanilinopyrimidine, 3n
CID 70702127
Stk008107
CID 694929
Ethyl 4-[(pyridin-2-ylcarbamothioyl)amino]benzoate
CID 769409
N4-(2-carboxyphenyl)-N2-(4-morpholinophenyl)pyrimidine-2,4-diamine
CID 23647263
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
4-({4-[(2-Fluorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587961
4-[(4-{[2-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzoic Acid
CID 56587963
Bisanilinopyrimidine, 6e
CID 70702136
Bisanilinopyrimidine, 6m
CID 70702142
Ethyl 4-((2-(pyridin-3-yl)quinazolin-4-yl)amino)benzoate
CID 1186128

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate;hydrochloride?
The IUPAC name of 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate;hydrochloride (CID 90353088) is 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate;hydrochloride.
What is the SMILES notation for 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate;hydrochloride?
The canonical SMILES for 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate;hydrochloride is CCN(CC)CCOC(=O)c1ccc(Nc2ccnc(-c3cccnc3)n2)cc1F.Cl.
What is the InChIKey of 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate;hydrochloride?
The InChIKey is WUJPSWTYWYNYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O2.ClH/c1-3-28(4-2)12-13-30-22(29)18-8-7-17(14-19(18)23)26-20-9-11-25-21(27-20)16-6-5-10-24-15-16;/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,25,26,27);1H.
What are the key properties of 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate;hydrochloride?
2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate;hydrochloride has a molecular weight of 445.93 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl 2-fluoro-4-[(2-pyridin-3-ylpyrimidin-4-yl)amino]benzoate;hydrochloride is sourced from PubChem (CID 90353088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).