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

C18H21N5O2S2 — CID 73292861

IUPAC5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenol
SMILESCCCc1sc(-c2ccc(OC)c(O)c2)nc1CSc1nc(N)cc(N)n1
InChIInChI=1S/C18H21N5O2S2/c1-3-4-14-11(9-26-18-22-15(19)8-16(20)23-18)21-17(27-14)10-5-6-13(25-2)12(24)7-10/h5-8,24H,3-4,9H2,1-2H3,(H4,19,20,22,23)
InChIKeyUFTDEMPMKXDHOK-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.72
Rot. Bonds7

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

5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenol (PubChem CID 73292861) has the molecular formula C18H21N5O2S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is 5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenol
PubChem CID73292861
Molecular FormulaC18H21N5O2S2
Molecular Weight403.53 g/mol
Exact Mass403.11
IUPAC Name5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenol
SMILESCCCc1sc(-c2ccc(OC)c(O)c2)nc1CSc1nc(N)cc(N)n1
InChIInChI=1S/C18H21N5O2S2/c1-3-4-14-11(9-26-18-22-15(19)8-16(20)23-18)21-17(27-14)10-5-6-13(25-2)12(24)7-10/h5-8,24H,3-4,9H2,1-2H3,(H4,19,20,22,23)
InChIKeyUFTDEMPMKXDHOK-UHFFFAOYSA-N
XLogP3.72
TPSA120.17 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenol?
The IUPAC name of 5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenol (CID 73292861) is 5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenol.
What is the SMILES notation for 5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenol?
The canonical SMILES for 5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenol is CCCc1sc(-c2ccc(OC)c(O)c2)nc1CSc1nc(N)cc(N)n1.
What is the InChIKey of 5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenol?
The InChIKey is UFTDEMPMKXDHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2S2/c1-3-4-14-11(9-26-18-22-15(19)8-16(20)23-18)21-17(27-14)10-5-6-13(25-2)12(24)7-10/h5-8,24H,3-4,9H2,1-2H3,(H4,19,20,22,23).
What are the key properties of 5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenol?
5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenol has a molecular weight of 403.53 g/mol, XLogP of 3.72, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]-5-propyl-1,3-thiazol-2-yl]-2-methoxyphenol is sourced from PubChem (CID 73292861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).