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

C23H24N4O2 — CID 86577948

IUPAC4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]phenol
SMILESCCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(O)cc2)cc1OC
InChIInChI=1S/C23H24N4O2/c1-4-20-19(22(24)27-23(25)26-20)11-5-14(2)18-12-8-16(13-21(18)29-3)15-6-9-17(28)10-7-15/h6-10,12-14,28H,4H2,1-3H3,(H4,24,25,26,27)
InChIKeyYZAJHNYYMRQZLL-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.74
Rot. Bonds4

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

4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]phenol (PubChem CID 86577948) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]phenol.

Molecular Properties

Compound Name4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]phenol
PubChem CID86577948
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]phenol
SMILESCCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(O)cc2)cc1OC
InChIInChI=1S/C23H24N4O2/c1-4-20-19(22(24)27-23(25)26-20)11-5-14(2)18-12-8-16(13-21(18)29-3)15-6-9-17(28)10-7-15/h6-10,12-14,28H,4H2,1-3H3,(H4,24,25,26,27)
InChIKeyYZAJHNYYMRQZLL-UHFFFAOYSA-N
XLogP3.74
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]phenol?
The IUPAC name of 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]phenol (CID 86577948) is 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]phenol.
What is the SMILES notation for 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]phenol?
The canonical SMILES for 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]phenol is CCc1nc(N)nc(N)c1C#CC(C)c1ccc(-c2ccc(O)cc2)cc1OC.
What is the InChIKey of 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]phenol?
The InChIKey is YZAJHNYYMRQZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-4-20-19(22(24)27-23(25)26-20)11-5-14(2)18-12-8-16(13-21(18)29-3)15-6-9-17(28)10-7-15/h6-10,12-14,28H,4H2,1-3H3,(H4,24,25,26,27).
What are the key properties of 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]phenol?
4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]phenol has a molecular weight of 388.47 g/mol, XLogP of 3.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-3-methoxyphenyl]phenol is sourced from PubChem (CID 86577948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).