5-[5-(4-propylsulfanylphenoxy)pentyl]pyrimidine-2,4-diamine

C18H26N4OS — CID 134124663

IUPAC5-[5-(4-propylsulfanylphenoxy)pentyl]pyrimidine-2,4-diamine
SMILESCCCSc1ccc(OCCCCCc2cnc(N)nc2N)cc1
InChIInChI=1S/C18H26N4OS/c1-2-12-24-16-9-7-15(8-10-16)23-11-5-3-4-6-14-13-21-18(20)22-17(14)19/h7-10,13H,2-6,11-12H2,1H3,(H4,19,20,21,22)
InChIKeyZILXESFIDPQLNQ-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.93
Rot. Bonds10

About 5-[5-(4-propylsulfanylphenoxy)pentyl]pyrimidine-2,4-diamine

5-[5-(4-propylsulfanylphenoxy)pentyl]pyrimidine-2,4-diamine (PubChem CID 134124663) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 5-[5-(4-propylsulfanylphenoxy)pentyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[5-(4-propylsulfanylphenoxy)pentyl]pyrimidine-2,4-diamine
PubChem CID134124663
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name5-[5-(4-propylsulfanylphenoxy)pentyl]pyrimidine-2,4-diamine
SMILESCCCSc1ccc(OCCCCCc2cnc(N)nc2N)cc1
InChIInChI=1S/C18H26N4OS/c1-2-12-24-16-9-7-15(8-10-16)23-11-5-3-4-6-14-13-21-18(20)22-17(14)19/h7-10,13H,2-6,11-12H2,1H3,(H4,19,20,21,22)
InChIKeyZILXESFIDPQLNQ-UHFFFAOYSA-N
XLogP3.93
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(4-heptoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 10335810
5-[(4-nonoxyphenyl)methyl]pyrimidine-2,4-diamine
CID 71377421
1-(4,4-dimethylpentoxy)-4-propylsulfanylbenzene
CID 59154737
5-(5-phenylpentyl)pyrimidine-2,4-diamine
CID 134120441
1-dodecylsulfanyl-4-(4-pentoxyphenyl)benzene
CID 70387892
1-pentoxy-4-(4-undecylsulfanylphenyl)benzene
CID 70386945
5-propylsulfanylpyrimidin-2-amine
CID 119083338
1-propylsulfanyl-4-(4-propylsulfanylphenoxy)benzene
CID 3090414
5-[(4-butoxy-3,5-dipropylphenyl)methyl]pyrimidine-2,4-diamine
CID 13112761
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
5-(2-iodoethyl)pyrimidine-2,4-diamine
CID 130205960

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4-propylsulfanylphenoxy)pentyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[5-(4-propylsulfanylphenoxy)pentyl]pyrimidine-2,4-diamine (CID 134124663) is 5-[5-(4-propylsulfanylphenoxy)pentyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[5-(4-propylsulfanylphenoxy)pentyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[5-(4-propylsulfanylphenoxy)pentyl]pyrimidine-2,4-diamine is CCCSc1ccc(OCCCCCc2cnc(N)nc2N)cc1.
What is the InChIKey of 5-[5-(4-propylsulfanylphenoxy)pentyl]pyrimidine-2,4-diamine?
The InChIKey is ZILXESFIDPQLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-2-12-24-16-9-7-15(8-10-16)23-11-5-3-4-6-14-13-21-18(20)22-17(14)19/h7-10,13H,2-6,11-12H2,1H3,(H4,19,20,21,22).
What are the key properties of 5-[5-(4-propylsulfanylphenoxy)pentyl]pyrimidine-2,4-diamine?
5-[5-(4-propylsulfanylphenoxy)pentyl]pyrimidine-2,4-diamine has a molecular weight of 346.50 g/mol, XLogP of 3.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(4-propylsulfanylphenoxy)pentyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 134124663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).