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

C21H27N5O3S2 — CID 73292863

IUPAC1-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-2-ol
SMILESCCCc1sc(-c2ccc(OC)c(OCC(C)O)c2)nc1CSc1nc(N)cc(N)n1
InChIInChI=1S/C21H27N5O3S2/c1-4-5-17-14(11-30-21-25-18(22)9-19(23)26-21)24-20(31-17)13-6-7-15(28-3)16(8-13)29-10-12(2)27/h6-9,12,27H,4-5,10-11H2,1-3H3,(H4,22,23,25,26)
InChIKeyCPOIYKQLEDMXOZ-UHFFFAOYSA-N
MW461.61 g/mol
LogP3.78
Rot. Bonds10

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

1-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-2-ol (PubChem CID 73292863) has the molecular formula C21H27N5O3S2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-2-ol.

Molecular Properties

Compound Name1-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-2-ol
PubChem CID73292863
Molecular FormulaC21H27N5O3S2
Molecular Weight461.61 g/mol
Exact Mass461.16
IUPAC Name1-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-2-ol
SMILESCCCc1sc(-c2ccc(OC)c(OCC(C)O)c2)nc1CSc1nc(N)cc(N)n1
InChIInChI=1S/C21H27N5O3S2/c1-4-5-17-14(11-30-21-25-18(22)9-19(23)26-21)24-20(31-17)13-6-7-15(28-3)16(8-13)29-10-12(2)27/h6-9,12,27H,4-5,10-11H2,1-3H3,(H4,22,23,25,26)
InChIKeyCPOIYKQLEDMXOZ-UHFFFAOYSA-N
XLogP3.78
TPSA129.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-2-ol?
The IUPAC name of 1-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-2-ol (CID 73292863) is 1-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-2-ol.
What is the SMILES notation for 1-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-2-ol?
The canonical SMILES for 1-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-2-ol is CCCc1sc(-c2ccc(OC)c(OCC(C)O)c2)nc1CSc1nc(N)cc(N)n1.
What is the InChIKey of 1-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-2-ol?
The InChIKey is CPOIYKQLEDMXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3S2/c1-4-5-17-14(11-30-21-25-18(22)9-19(23)26-21)24-20(31-17)13-6-7-15(28-3)16(8-13)29-10-12(2)27/h6-9,12,27H,4-5,10-11H2,1-3H3,(H4,22,23,25,26).
What are the key properties of 1-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-2-ol?
1-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-2-ol has a molecular weight of 461.61 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenoxy]propan-2-ol is sourced from PubChem (CID 73292863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).