5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine

C21H32N4O3 — CID 5279633

IUPAC5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIInChI=1S/C21H32N4O3/c1-4-5-6-7-8-9-10-28-19-17(26-2)12-15(13-18(19)27-3)11-16-14-24-21(23)25-20(16)22/h12-14H,4-11H2,1-3H3,(H4,22,23,24,25)
InChIKeyKORHZHYZBJNYPV-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.99
Rot. Bonds12

About 5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine

5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 5279633) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is 5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine
PubChem CID5279633
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine
SMILESCCCCCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
InChIInChI=1S/C21H32N4O3/c1-4-5-6-7-8-9-10-28-19-17(26-2)12-15(13-18(19)27-3)11-16-14-24-21(23)25-20(16)22/h12-14H,4-11H2,1-3H3,(H4,22,23,24,25)
InChIKeyKORHZHYZBJNYPV-UHFFFAOYSA-N
XLogP3.99
TPSA105.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 12752253
5-[[4-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 165180336
5-[(3-butoxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 11403887
5-[[3,5-dimethoxy-4-(2-methylpropoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 12752257
2-[4-[(2,4-diaminopyrimidin-5-yl)methyl]-2,6-dimethoxyphenoxy]acetonitrile
CID 23276126
5-[(4-amino-3,5-dimethoxyphenyl)methyl]pyrimidine-2,4-diamine;dihydrochloride
CID 21280986
5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine
CID 13112761
[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]methanol
CID 70937972
5-[[3-(ethoxymethoxy)-4,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 101196638
5-[(4-nonoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71377421
5-[(4-heptoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 10335810
5-[[4-[2-(1-ethyltriazol-4-yl)ethoxy]-3,5-dimethoxyphenyl]methyl]pyrimidine-2,4-diamine
CID 134427541

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine (CID 5279633) is 5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine is CCCCCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC.
What is the InChIKey of 5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is KORHZHYZBJNYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-4-5-6-7-8-9-10-28-19-17(26-2)12-15(13-18(19)27-3)11-16-14-24-21(23)25-20(16)22/h12-14H,4-11H2,1-3H3,(H4,22,23,24,25).
What are the key properties of 5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine?
5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 388.51 g/mol, XLogP of 3.99, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dimethoxy-4-octoxyphenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 5279633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).