6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid

C18H20N4O3 — CID 504023

IUPAC6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid
SMILESCOc1ccc(C#CCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C18H20N4O3/c1-25-15-8-7-12(5-3-2-4-6-16(23)24)9-13(15)10-14-11-21-18(20)22-17(14)19/h7-9,11H,2,4,6,10H2,1H3,(H,23,24)(H4,19,20,21,22)
InChIKeyZXBPOEANGCIFEL-UHFFFAOYSA-N
MW340.38 g/mol
LogP1.85
Rot. Bonds6

About 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid

6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid (PubChem CID 504023) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid.

Molecular Properties

Compound Name6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid
PubChem CID504023
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid
SMILESCOc1ccc(C#CCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C18H20N4O3/c1-25-15-8-7-12(5-3-2-4-6-16(23)24)9-13(15)10-14-11-21-18(20)22-17(14)19/h7-9,11H,2,4,6,10H2,1H3,(H,23,24)(H4,19,20,21,22)
InChIKeyZXBPOEANGCIFEL-UHFFFAOYSA-N
XLogP1.85
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid?
The IUPAC name of 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid (CID 504023) is 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid.
What is the SMILES notation for 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid?
The canonical SMILES for 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid is COc1ccc(C#CCCCC(=O)O)cc1Cc1cnc(N)nc1N.
What is the InChIKey of 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid?
The InChIKey is ZXBPOEANGCIFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-25-15-8-7-12(5-3-2-4-6-16(23)24)9-13(15)10-14-11-21-18(20)22-17(14)19/h7-9,11H,2,4,6,10H2,1H3,(H,23,24)(H4,19,20,21,22).
What are the key properties of 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid?
6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid has a molecular weight of 340.38 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hex-5-ynoic acid is sourced from PubChem (CID 504023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).