methyl 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzoate

C25H26N4O3 — CID 86578162

IUPACmethyl 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzoate
SMILESCCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C(=O)OC)cc2)cc1OC
InChIInChI=1S/C25H26N4O3/c1-5-21-20(23(26)29-25(27)28-21)12-6-15(2)19-13-11-18(14-22(19)31-3)16-7-9-17(10-8-16)24(30)32-4/h7-11,13-15H,5H2,1-4H3,(H4,26,27,28,29)
InChIKeyNAQVHWHJQHENSF-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.82
Rot. Bonds5

About methyl 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzoate

methyl 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzoate (PubChem CID 86578162) has the molecular formula C25H26N4O3 and a molecular weight of 430.51 g/mol. Its IUPAC name is methyl 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzoate
PubChem CID86578162
Molecular FormulaC25H26N4O3
Molecular Weight430.51 g/mol
Exact Mass430.20
IUPAC Namemethyl 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzoate
SMILESCCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C(=O)OC)cc2)cc1OC
InChIInChI=1S/C25H26N4O3/c1-5-21-20(23(26)29-25(27)28-21)12-6-15(2)19-13-11-18(14-22(19)31-3)16-7-9-17(10-8-16)24(30)32-4/h7-11,13-15H,5H2,1-4H3,(H4,26,27,28,29)
InChIKeyNAQVHWHJQHENSF-UHFFFAOYSA-N
XLogP3.82
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 methyl 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzoate?
The IUPAC name of methyl 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzoate (CID 86578162) is methyl 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzoate?
The canonical SMILES for methyl 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzoate is CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(C(=O)OC)cc2)cc1OC.
What is the InChIKey of methyl 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzoate?
The InChIKey is NAQVHWHJQHENSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3/c1-5-21-20(23(26)29-25(27)28-21)12-6-15(2)19-13-11-18(14-22(19)31-3)16-7-9-17(10-8-16)24(30)32-4/h7-11,13-15H,5H2,1-4H3,(H4,26,27,28,29).
What are the key properties of methyl 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzoate?
methyl 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzoate has a molecular weight of 430.51 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]benzoate is sourced from PubChem (CID 86578162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).