2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine

C17H19N5O2S2 — CID 38570018

IUPAC2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESCCOc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OC
InChIInChI=1S/C17H19N5O2S2/c1-3-24-12-5-4-10(6-13(12)23-2)16-20-11(8-25-16)9-26-17-21-14(18)7-15(19)22-17/h4-8H,3,9H2,1-2H3,(H4,18,19,21,22)
InChIKeyRCRHRBBNZAVXQG-UHFFFAOYSA-N
MW389.51 g/mol
LogP3.46
Rot. Bonds7

About 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine

2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 38570018) has the molecular formula C17H19N5O2S2 and a molecular weight of 389.51 g/mol. Its IUPAC name is 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID38570018
Molecular FormulaC17H19N5O2S2
Molecular Weight389.51 g/mol
Exact Mass389.10
IUPAC Name2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine
SMILESCCOc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OC
InChIInChI=1S/C17H19N5O2S2/c1-3-24-12-5-4-10(6-13(12)23-2)16-20-11(8-25-16)9-26-17-21-14(18)7-15(19)22-17/h4-8H,3,9H2,1-2H3,(H4,18,19,21,22)
InChIKeyRCRHRBBNZAVXQG-UHFFFAOYSA-N
XLogP3.46
TPSA109.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine (CID 38570018) is 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is CCOc1ccc(-c2nc(CSc3nc(N)cc(N)n3)cs2)cc1OC.
What is the InChIKey of 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is RCRHRBBNZAVXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O2S2/c1-3-24-12-5-4-10(6-13(12)23-2)16-20-11(8-25-16)9-26-17-21-14(18)7-15(19)22-17/h4-8H,3,9H2,1-2H3,(H4,18,19,21,22).
What are the key properties of 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine?
2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 389.51 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 38570018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).