3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile

C17H17N3O4 — CID 22122724

IUPAC3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(Oc2cc(=O)[nH]cn2)C1(C)O
InChIInChI=1S/C17H17N3O4/c1-16(2)17(3,22)15(23-14-7-13(21)19-9-20-14)11-6-10(8-18)4-5-12(11)24-16/h4-7,9,15,22H,1-3H3,(H,19,20,21)
InChIKeyJIESJWREXZXHBO-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.68
Rot. Bonds2

About 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile

3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile (PubChem CID 22122724) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile.

Molecular Properties

Compound Name3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile
PubChem CID22122724
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2ccc(C#N)cc2C(Oc2cc(=O)[nH]cn2)C1(C)O
InChIInChI=1S/C17H17N3O4/c1-16(2)17(3,22)15(23-14-7-13(21)19-9-20-14)11-6-10(8-18)4-5-12(11)24-16/h4-7,9,15,22H,1-3H3,(H,19,20,21)
InChIKeyJIESJWREXZXHBO-UHFFFAOYSA-N
XLogP1.68
TPSA108.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-(3-oxocyclopenten-1-yl)oxy-4H-chromene-6-carbonitrile
CID 15711907
(3S,4R)-3-hydroxy-2,2,3-trimethyl-4-[(4-methyl-5-oxo-3,4-diazabicyclo[4.1.0]hept-2-en-2-yl)oxy]-4H-chromene-6-carbonitrile
CID 15231584
3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyridazin-3-yl)amino]-4H-chromene-6-carbonitrile
CID 22122767
[6-cyano-2,2,3-trimethyl-4-[(2-oxo-1H-pyridin-4-yl)oxy]-4H-chromen-3-yl] formate
CID 22122801
4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 14517989
3-hydroxy-2,2,3-trimethyl-4-(6-oxo-4,5-dihydropyridazin-1-yl)-4H-chromene-6-carbonitrile
CID 22122896
4-(5-amino-3-bromo-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122664
3-hydroxy-4-(4-methoxy-2-oxo-1-pyridinyl)-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122890
3-hydroxy-2,2,3-trimethyl-4-[methyl-(5-oxooxolan-3-yl)amino]-4H-chromene-6-carbonitrile
CID 67853467
4-(2-chloro-6-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122799
(1aR,7bR)-1a,2,2-trimethyl-7bH-oxireno[2,3-c]chromene-6-carbonitrile
CID 15925478
4-(3,5-dinitro-2-oxo-1-pyridinyl)-3-hydroxy-2,2,3-trimethyl-4H-chromene-6-carbonitrile
CID 22122745

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile?
The IUPAC name of 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile (CID 22122724) is 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile.
What is the SMILES notation for 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile?
The canonical SMILES for 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile is CC1(C)Oc2ccc(C#N)cc2C(Oc2cc(=O)[nH]cn2)C1(C)O.
What is the InChIKey of 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile?
The InChIKey is JIESJWREXZXHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c1-16(2)17(3,22)15(23-14-7-13(21)19-9-20-14)11-6-10(8-18)4-5-12(11)24-16/h4-7,9,15,22H,1-3H3,(H,19,20,21).
What are the key properties of 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile?
3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile has a molecular weight of 327.34 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2,3-trimethyl-4-[(6-oxo-1H-pyrimidin-4-yl)oxy]-4H-chromene-6-carbonitrile is sourced from PubChem (CID 22122724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).