6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-propylphenoxy]hexanoic acid

C21H30N4O4 — CID 44530982

IUPAC6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-propylphenoxy]hexanoic acid
SMILESCCCc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(=O)O)c1OC
InChIInChI=1S/C21H30N4O4/c1-3-7-15-10-14(11-16-13-24-21(23)25-20(16)22)12-17(19(15)28-2)29-9-6-4-5-8-18(26)27/h10,12-13H,3-9,11H2,1-2H3,(H,26,27)(H4,22,23,24,25)
InChIKeyCQKVEORALSFEDV-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.22
Rot. Bonds12

About 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-propylphenoxy]hexanoic acid

6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-propylphenoxy]hexanoic acid (PubChem CID 44530982) has the molecular formula C21H30N4O4 and a molecular weight of 402.50 g/mol. Its IUPAC name is 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-propylphenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-propylphenoxy]hexanoic acid
PubChem CID44530982
Molecular FormulaC21H30N4O4
Molecular Weight402.50 g/mol
Exact Mass402.23
IUPAC Name6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-propylphenoxy]hexanoic acid
SMILESCCCc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(=O)O)c1OC
InChIInChI=1S/C21H30N4O4/c1-3-7-15-10-14(11-16-13-24-21(23)25-20(16)22)12-17(19(15)28-2)29-9-6-4-5-8-18(26)27/h10,12-13H,3-9,11H2,1-2H3,(H,26,27)(H4,22,23,24,25)
InChIKeyCQKVEORALSFEDV-UHFFFAOYSA-N
XLogP3.22
TPSA133.58 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-propylphenoxy]hexanoic acid with MolForge

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Related Compounds

5-[(3-ethyl-4-methoxy-5-propylphenyl)methyl]pyrimidine-2,4-diamine
CID 13112757
5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine
CID 13112761
5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 5279633
3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenoxy]-2,2-dimethylpropanoic acid
CID 44531822
benzoic acid;5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71329105
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 11403887
5-[[3-(ethoxymethoxy)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 101196638
5-[[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 165180336
1-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]-9-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]nonan-2-one
CID 158542775
3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-(3,5-dimethylphenyl)-1H-phthalazin-2-yl]propan-1-one
CID 146170543

Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-propylphenoxy]hexanoic acid?
The IUPAC name of 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-propylphenoxy]hexanoic acid (CID 44530982) is 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-propylphenoxy]hexanoic acid.
What is the SMILES notation for 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-propylphenoxy]hexanoic acid?
The canonical SMILES for 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-propylphenoxy]hexanoic acid is CCCc1cc(Cc2cnc(N)nc2N)cc(OCCCCCC(=O)O)c1OC.
What is the InChIKey of 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-propylphenoxy]hexanoic acid?
The InChIKey is CQKVEORALSFEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4/c1-3-7-15-10-14(11-16-13-24-21(23)25-20(16)22)12-17(19(15)28-2)29-9-6-4-5-8-18(26)27/h10,12-13H,3-9,11H2,1-2H3,(H,26,27)(H4,22,23,24,25).
What are the key properties of 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-propylphenoxy]hexanoic acid?
6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-propylphenoxy]hexanoic acid has a molecular weight of 402.50 g/mol, XLogP of 3.22, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2-methoxy-3-propylphenoxy]hexanoic acid is sourced from PubChem (CID 44530982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).