2-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-1,7-diol

C25H22N4O4 — CID 67667220

IUPAC2-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-1,7-diol
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(C#Cc2ccc3ccc(O)cc3c2O)c1OC
InChIInChI=1S/C25H22N4O4/c1-32-21-11-14(10-18-13-28-25(27)29-24(18)26)9-17(23(21)33-2)6-5-16-4-3-15-7-8-19(30)12-20(15)22(16)31/h3-4,7-9,11-13,30-31H,10H2,1-2H3,(H4,26,27,28,29)
InChIKeyWXYVNGCEIHRWFU-UHFFFAOYSA-N
MW442.48 g/mol
LogP3.21
Rot. Bonds4

About 2-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-1,7-diol

2-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-1,7-diol (PubChem CID 67667220) has the molecular formula C25H22N4O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is 2-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-1,7-diol.

Molecular Properties

Compound Name2-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-1,7-diol
PubChem CID67667220
Molecular FormulaC25H22N4O4
Molecular Weight442.48 g/mol
Exact Mass442.16
IUPAC Name2-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-1,7-diol
SMILESCOc1cc(Cc2cnc(N)nc2N)cc(C#Cc2ccc3ccc(O)cc3c2O)c1OC
InChIInChI=1S/C25H22N4O4/c1-32-21-11-14(10-18-13-28-25(27)29-24(18)26)9-17(23(21)33-2)6-5-16-4-3-15-7-8-19(30)12-20(15)22(16)31/h3-4,7-9,11-13,30-31H,10H2,1-2H3,(H4,26,27,28,29)
InChIKeyWXYVNGCEIHRWFU-UHFFFAOYSA-N
XLogP3.21
TPSA136.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenol
CID 19081616
5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one
CID 58664281
ethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate
CID 19081577
[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]methanol
CID 70937972
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
sodium [4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]phenyl]-ethoxyphosphinate
CID 86752729
4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-6-methylphenol
CID 71372579
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
5-[[3-(6-ethynyl-2,3-dimethoxyphenyl)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 173318816
[4-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]phenyl]methanol
CID 19081535
7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-1-ethyl-4-oxoquinoline-3-carboxylic acid
CID 57013289
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile
CID 23276126

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-1,7-diol?
The IUPAC name of 2-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-1,7-diol (CID 67667220) is 2-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-1,7-diol.
What is the SMILES notation for 2-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-1,7-diol?
The canonical SMILES for 2-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-1,7-diol is COc1cc(Cc2cnc(N)nc2N)cc(C#Cc2ccc3ccc(O)cc3c2O)c1OC.
What is the InChIKey of 2-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-1,7-diol?
The InChIKey is WXYVNGCEIHRWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O4/c1-32-21-11-14(10-18-13-28-25(27)29-24(18)26)9-17(23(21)33-2)6-5-16-4-3-15-7-8-19(30)12-20(15)22(16)31/h3-4,7-9,11-13,30-31H,10H2,1-2H3,(H4,26,27,28,29).
What are the key properties of 2-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-1,7-diol?
2-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-1,7-diol has a molecular weight of 442.48 g/mol, XLogP of 3.21, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-1,7-diol is sourced from PubChem (CID 67667220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).