3-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-1-ol

C21H27N5O3S2 — CID 73292862

IUPAC3-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-1-ol
SMILESCCCc1sc(-c2ccc(OC)c(OCCCO)c2)nc1CSc1nc(N)cc(N)n1
InChIInChI=1S/C21H27N5O3S2/c1-3-5-17-14(12-30-21-25-18(22)11-19(23)26-21)24-20(31-17)13-6-7-15(28-2)16(10-13)29-9-4-8-27/h6-7,10-11,27H,3-5,8-9,12H2,1-2H3,(H4,22,23,25,26)
InChIKeyKFLXCQWIRUAGEK-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.78
Rot. Bonds11

About 3-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-1-ol

3-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-1-ol (PubChem CID 73292862) has the molecular formula C21H27N5O3S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 3-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-1-ol
PubChem CID73292862
Molecular FormulaC21H27N5O3S2
Molecular Weight461.61 g/mol
Exact Mass461.16
IUPAC Name3-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-1-ol
SMILESCCCc1sc(-c2ccc(OC)c(OCCCO)c2)nc1CSc1nc(N)cc(N)n1
InChIInChI=1S/C21H27N5O3S2/c1-3-5-17-14(12-30-21-25-18(22)11-19(23)26-21)24-20(31-17)13-6-7-15(28-2)16(10-13)29-9-4-8-27/h6-7,10-11,27H,3-5,8-9,12H2,1-2H3,(H4,22,23,25,26)
InChIKeyKFLXCQWIRUAGEK-UHFFFAOYSA-N
XLogP3.78
TPSA129.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-1-ol?
The IUPAC name of 3-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-1-ol (CID 73292862) is 3-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-1-ol.
What is the SMILES notation for 3-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-1-ol?
The canonical SMILES for 3-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-1-ol is CCCc1sc(-c2ccc(OC)c(OCCCO)c2)nc1CSc1nc(N)cc(N)n1.
What is the InChIKey of 3-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-1-ol?
The InChIKey is KFLXCQWIRUAGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S2/c1-3-5-17-14(12-30-21-25-18(22)11-19(23)26-21)24-20(31-17)13-6-7-15(28-2)16(10-13)29-9-4-8-27/h6-7,10-11,27H,3-5,8-9,12H2,1-2H3,(H4,22,23,25,26).
What are the key properties of 3-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-1-ol?
3-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-1-ol has a molecular weight of 461.61 g/mol, XLogP of 3.78, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-1-ol is sourced from PubChem (CID 73292862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).