ethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate

C28H26N4O4 — CID 19081577

IUPACethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2cc(C#Cc3cc(Cc4cnc(N)nc4N)cc(OC)c3OC)ccc2c1
InChIInChI=1S/C28H26N4O4/c1-4-36-27(33)22-10-9-19-11-17(5-7-20(19)15-22)6-8-21-12-18(14-24(34-2)25(21)35-3)13-23-16-31-28(30)32-26(23)29/h5,7,9-12,14-16H,4,13H2,1-3H3,(H4,29,30,31,32)
InChIKeyCEKVQQGPMYWMSU-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.98
Rot. Bonds6

About ethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate

ethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate (PubChem CID 19081577) has the molecular formula C28H26N4O4 and a molecular weight of 482.54 g/mol. Its IUPAC name is ethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate
PubChem CID19081577
Molecular FormulaC28H26N4O4
Molecular Weight482.54 g/mol
Exact Mass482.20
IUPAC Nameethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate
SMILESCCOC(=O)c1ccc2cc(C#Cc3cc(Cc4cnc(N)nc4N)cc(OC)c3OC)ccc2c1
InChIInChI=1S/C28H26N4O4/c1-4-36-27(33)22-10-9-19-11-17(5-7-20(19)15-22)6-8-21-12-18(14-24(34-2)25(21)35-3)13-23-16-31-28(30)32-26(23)29/h5,7,9-12,14-16H,4,13H2,1-3H3,(H4,29,30,31,32)
InChIKeyCEKVQQGPMYWMSU-UHFFFAOYSA-N
XLogP3.98
TPSA122.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate with MolForge

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Related Compounds

ethyl 1-tert-butyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-4-oxoquinoline-3-carboxylate
CID 54225413
sodium [4-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]phenyl]-ethoxyphosphinate
CID 86752729
5-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]pent-4-yn-2-one
CID 58664281
2-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-1,7-diol
CID 67667220
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
ethyl 1-cyclopropyl-7-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]-6-fluoro-4-oxoquinoline-3-carboxylate
CID 54246308
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
5-[[3-(ethoxymethoxy)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 101196638
[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]methanol
CID 70937972
7-[2-[2-(cyclohexylmethoxy)-5-[(2,4-diaminopyrimidin-5-yl)methyl]-3-methoxyphenyl]ethynyl]-4-oxo-1H-quinoline-3-carboxylic acid
CID 139800369
3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 44531822
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2-iodo-6-methoxyphenoxy]acetic acid
CID 23299745

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate?
The IUPAC name of ethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate (CID 19081577) is ethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate?
The canonical SMILES for ethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate is CCOC(=O)c1ccc2cc(C#Cc3cc(Cc4cnc(N)nc4N)cc(OC)c3OC)ccc2c1.
What is the InChIKey of ethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate?
The InChIKey is CEKVQQGPMYWMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O4/c1-4-36-27(33)22-10-9-19-11-17(5-7-20(19)15-22)6-8-21-12-18(14-24(34-2)25(21)35-3)13-23-16-31-28(30)32-26(23)29/h5,7,9-12,14-16H,4,13H2,1-3H3,(H4,29,30,31,32).
What are the key properties of ethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate?
ethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate has a molecular weight of 482.54 g/mol, XLogP of 3.98, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[2-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]ethynyl]naphthalene-2-carboxylate is sourced from PubChem (CID 19081577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).