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

C19H22N4O4 — CID 23647975

IUPAC6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4,5-dimethoxyphenyl]hex-5-ynoic acid
SMILESCOc1cc(C#CCCCC(=O)O)cc(Cc2cnc(N)nc2N)c1OC
InChIInChI=1S/C19H22N4O4/c1-26-15-9-12(6-4-3-5-7-16(24)25)8-13(17(15)27-2)10-14-11-22-19(21)23-18(14)20/h8-9,11H,3,5,7,10H2,1-2H3,(H,24,25)(H4,20,21,22,23)
InChIKeyMDVRFMJVQMAYTM-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.86
Rot. Bonds7

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

6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4,5-dimethoxyphenyl]hex-5-ynoic acid (PubChem CID 23647975) has the molecular formula C19H22N4O4 and a molecular weight of 370.41 g/mol. Its IUPAC name is 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4,5-dimethoxyphenyl]hex-5-ynoic acid.

Molecular Properties

Compound Name6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4,5-dimethoxyphenyl]hex-5-ynoic acid
PubChem CID23647975
Molecular FormulaC19H22N4O4
Molecular Weight370.41 g/mol
Exact Mass370.16
IUPAC Name6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4,5-dimethoxyphenyl]hex-5-ynoic acid
SMILESCOc1cc(C#CCCCC(=O)O)cc(Cc2cnc(N)nc2N)c1OC
InChIInChI=1S/C19H22N4O4/c1-26-15-9-12(6-4-3-5-7-16(24)25)8-13(17(15)27-2)10-14-11-22-19(21)23-18(14)20/h8-9,11H,3,5,7,10H2,1-2H3,(H,24,25)(H4,20,21,22,23)
InChIKeyMDVRFMJVQMAYTM-UHFFFAOYSA-N
XLogP1.86
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]-4,5-dimethoxyphenyl]hex-5-ynoic acid?
The IUPAC name of 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4,5-dimethoxyphenyl]hex-5-ynoic acid (CID 23647975) is 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4,5-dimethoxyphenyl]hex-5-ynoic acid.
What is the SMILES notation for 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4,5-dimethoxyphenyl]hex-5-ynoic acid?
The canonical SMILES for 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4,5-dimethoxyphenyl]hex-5-ynoic acid is COc1cc(C#CCCCC(=O)O)cc(Cc2cnc(N)nc2N)c1OC.
What is the InChIKey of 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4,5-dimethoxyphenyl]hex-5-ynoic acid?
The InChIKey is MDVRFMJVQMAYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4/c1-26-15-9-12(6-4-3-5-7-16(24)25)8-13(17(15)27-2)10-14-11-22-19(21)23-18(14)20/h8-9,11H,3,5,7,10H2,1-2H3,(H,24,25)(H4,20,21,22,23).
What are the key properties of 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4,5-dimethoxyphenyl]hex-5-ynoic acid?
6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4,5-dimethoxyphenyl]hex-5-ynoic acid has a molecular weight of 370.41 g/mol, XLogP of 1.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2,4-diaminopyrimidin-5-yl)methyl]-4,5-dimethoxyphenyl]hex-5-ynoic acid is sourced from PubChem (CID 23647975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).