4-[[4-[4-[3-(2-hydroxyethoxy)prop-1-ynyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile

C24H22N4O3 — CID 143876816

IUPAC4-[[4-[4-[3-(2-hydroxyethoxy)prop-1-ynyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C#CCOCCO)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C24H22N4O3/c1-17-14-20(4-3-12-30-13-11-29)15-18(2)23(17)31-22-9-10-26-24(28-22)27-21-7-5-19(16-25)6-8-21/h5-10,14-15,29H,11-13H2,1-2H3,(H,26,27,28)
InChIKeySZVWLUBCRJNODX-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.86
Rot. Bonds7

About 4-[[4-[4-[3-(2-hydroxyethoxy)prop-1-ynyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile

4-[[4-[4-[3-(2-hydroxyethoxy)prop-1-ynyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile (PubChem CID 143876816) has the molecular formula C24H22N4O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-[[4-[4-[3-(2-hydroxyethoxy)prop-1-ynyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-[4-[3-(2-hydroxyethoxy)prop-1-ynyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile
PubChem CID143876816
Molecular FormulaC24H22N4O3
Molecular Weight414.47 g/mol
Exact Mass414.17
IUPAC Name4-[[4-[4-[3-(2-hydroxyethoxy)prop-1-ynyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile
SMILESCc1cc(C#CCOCCO)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C24H22N4O3/c1-17-14-20(4-3-12-30-13-11-29)15-18(2)23(17)31-22-9-10-26-24(28-22)27-21-7-5-19(16-25)6-8-21/h5-10,14-15,29H,11-13H2,1-2H3,(H,26,27,28)
InChIKeySZVWLUBCRJNODX-UHFFFAOYSA-N
XLogP3.86
TPSA100.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]pyrimidin-4-yl]oxybenzonitrile
CID 176513773
2-[[4-[3-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylphenyl]prop-2-ynylidene]piperidin-1-yl]methyl]benzonitrile
CID 164615706
4-[2-(3-fluoro-4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 172852325
4-[[4-[4-(2-methoxyethyl)phenoxy]pyrimidin-2-yl]amino]benzonitrile
CID 71740451
4-[[4-(6-bromonaphthalen-2-yl)oxypyrimidin-2-yl]amino]benzonitrile
CID 25115206
4-[[4-[[5-chloro-3-(1-cyanoethyl)-7-methyl-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile
CID 11743395
4-[[4-(2-fluorophenoxy)pyrimidin-2-yl]amino]benzonitrile
CID 155526389
4-[2-(4-cyanoanilino)-5-phenylpyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 160641297
4-[[4-[[6-chloro-1-(1-cyanoethyl)-4-iodo-2,3-dihydro-1H-inden-5-yl]oxy]pyrimidin-2-yl]amino]benzonitrile
CID 70974066
4-[(4-quinolin-7-yloxypyrimidin-2-yl)amino]benzonitrile
CID 46831749
4-[[4-[[(2Z)-5,7-dimethyl-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-yl]oxy]pyrimidin-2-yl]amino]benzonitrile
CID 11754041
4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-2-(trifluoromethyl)phenyl]benzonitrile
CID 155566782

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[3-(2-hydroxyethoxy)prop-1-ynyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-[4-[3-(2-hydroxyethoxy)prop-1-ynyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile (CID 143876816) is 4-[[4-[4-[3-(2-hydroxyethoxy)prop-1-ynyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-[4-[3-(2-hydroxyethoxy)prop-1-ynyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-[4-[3-(2-hydroxyethoxy)prop-1-ynyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile is Cc1cc(C#CCOCCO)cc(C)c1Oc1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[[4-[4-[3-(2-hydroxyethoxy)prop-1-ynyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is SZVWLUBCRJNODX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O3/c1-17-14-20(4-3-12-30-13-11-29)15-18(2)23(17)31-22-9-10-26-24(28-22)27-21-7-5-19(16-25)6-8-21/h5-10,14-15,29H,11-13H2,1-2H3,(H,26,27,28).
What are the key properties of 4-[[4-[4-[3-(2-hydroxyethoxy)prop-1-ynyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile?
4-[[4-[4-[3-(2-hydroxyethoxy)prop-1-ynyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 414.47 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-[3-(2-hydroxyethoxy)prop-1-ynyl]-2,6-dimethylphenoxy]pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 143876816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).