3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4,5,6-tetramethoxy-2-(2-phenylethynyl)cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride

C24H27ClN4O6 — CID 67666186

IUPAC3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4,5,6-tetramethoxy-2-(2-phenylethynyl)cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride
SMILESCOC1=C(OC)C(OC)C(Cc2cnc(N)nc2N)(OC)C(C#Cc2ccccc2)=C1C(=O)O.Cl
InChIInChI=1S/C24H26N4O6.ClH/c1-31-18-17(22(29)30)16(11-10-14-8-6-5-7-9-14)24(34-4,20(33-3)19(18)32-2)12-15-13-27-23(26)28-21(15)25;/h5-9,13,20H,12H2,1-4H3,(H,29,30)(H4,25,26,27,28);1H
InChIKeyMAACSFKRIDWZSO-UHFFFAOYSA-N
MW502.96 g/mol
LogP1.96
Rot. Bonds7

About 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4,5,6-tetramethoxy-2-(2-phenylethynyl)cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride

3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4,5,6-tetramethoxy-2-(2-phenylethynyl)cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride (PubChem CID 67666186) has the molecular formula C24H27ClN4O6 and a molecular weight of 502.96 g/mol. Its IUPAC name is 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4,5,6-tetramethoxy-2-(2-phenylethynyl)cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4,5,6-tetramethoxy-2-(2-phenylethynyl)cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride
PubChem CID67666186
Molecular FormulaC24H27ClN4O6
Molecular Weight502.96 g/mol
Exact Mass502.16
IUPAC Name3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4,5,6-tetramethoxy-2-(2-phenylethynyl)cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride
SMILESCOC1=C(OC)C(OC)C(Cc2cnc(N)nc2N)(OC)C(C#Cc2ccccc2)=C1C(=O)O.Cl
InChIInChI=1S/C24H26N4O6.ClH/c1-31-18-17(22(29)30)16(11-10-14-8-6-5-7-9-14)24(34-4,20(33-3)19(18)32-2)12-15-13-27-23(26)28-21(15)25;/h5-9,13,20H,12H2,1-4H3,(H,29,30)(H4,25,26,27,28);1H
InChIKeyMAACSFKRIDWZSO-UHFFFAOYSA-N
XLogP1.96
TPSA152.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.96
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4,5,6-tetramethoxy-2-(2-phenylethynyl)cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride?
The IUPAC name of 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4,5,6-tetramethoxy-2-(2-phenylethynyl)cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride (CID 67666186) is 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4,5,6-tetramethoxy-2-(2-phenylethynyl)cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4,5,6-tetramethoxy-2-(2-phenylethynyl)cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride?
The canonical SMILES for 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4,5,6-tetramethoxy-2-(2-phenylethynyl)cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride is COC1=C(OC)C(OC)C(Cc2cnc(N)nc2N)(OC)C(C#Cc2ccccc2)=C1C(=O)O.Cl.
What is the InChIKey of 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4,5,6-tetramethoxy-2-(2-phenylethynyl)cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride?
The InChIKey is MAACSFKRIDWZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6.ClH/c1-31-18-17(22(29)30)16(11-10-14-8-6-5-7-9-14)24(34-4,20(33-3)19(18)32-2)12-15-13-27-23(26)28-21(15)25;/h5-9,13,20H,12H2,1-4H3,(H,29,30)(H4,25,26,27,28);1H.
What are the key properties of 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4,5,6-tetramethoxy-2-(2-phenylethynyl)cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride?
3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4,5,6-tetramethoxy-2-(2-phenylethynyl)cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride has a molecular weight of 502.96 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-diaminopyrimidin-5-yl)methyl]-3,4,5,6-tetramethoxy-2-(2-phenylethynyl)cyclohexa-1,5-diene-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 67666186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).