7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid

C19H22N4O3 — CID 504024

IUPAC7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid
SMILESCOc1ccc(C#CCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C19H22N4O3/c1-26-16-9-8-13(6-4-2-3-5-7-17(24)25)10-14(16)11-15-12-22-19(21)23-18(15)20/h8-10,12H,2-3,5,7,11H2,1H3,(H,24,25)(H4,20,21,22,23)
InChIKeyCIUYZEMTWPMSNU-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.24
Rot. Bonds7

About 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid

7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid (PubChem CID 504024) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid.

Molecular Properties

Compound Name7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid
PubChem CID504024
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid
SMILESCOc1ccc(C#CCCCCC(=O)O)cc1Cc1cnc(N)nc1N
InChIInChI=1S/C19H22N4O3/c1-26-16-9-8-13(6-4-2-3-5-7-17(24)25)10-14(16)11-15-12-22-19(21)23-18(15)20/h8-10,12H,2-3,5,7,11H2,1H3,(H,24,25)(H4,20,21,22,23)
InChIKeyCIUYZEMTWPMSNU-UHFFFAOYSA-N
XLogP2.24
TPSA124.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.24
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 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid?
The IUPAC name of 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid (CID 504024) is 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid.
What is the SMILES notation for 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid?
The canonical SMILES for 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid is COc1ccc(C#CCCCCC(=O)O)cc1Cc1cnc(N)nc1N.
What is the InChIKey of 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid?
The InChIKey is CIUYZEMTWPMSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-26-16-9-8-13(6-4-2-3-5-7-17(24)25)10-14(16)11-15-12-22-19(21)23-18(15)20/h8-10,12H,2-3,5,7,11H2,1H3,(H,24,25)(H4,20,21,22,23).
What are the key properties of 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid?
7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4-methoxyphenyl]hept-6-ynoic acid is sourced from PubChem (CID 504024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).