2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-thiazol-2-yl]phenoxy]acetic acid

C18H19N5O4S — CID 126722684

IUPAC2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-thiazol-2-yl]phenoxy]acetic acid
SMILESCCc1nc(N)nc(N)c1OCc1csc(-c2cccc(OCC(=O)O)c2)n1
InChIInChI=1S/C18H19N5O4S/c1-2-13-15(16(19)23-18(20)22-13)27-7-11-9-28-17(21-11)10-4-3-5-12(6-10)26-8-14(24)25/h3-6,9H,2,7-8H2,1H3,(H,24,25)(H4,19,20,22,23)
InChIKeyRULMUTZIOHTZIK-UHFFFAOYSA-N
MW401.45 g/mol
LogP2.37
Rot. Bonds8

About 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-thiazol-2-yl]phenoxy]acetic acid

2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-thiazol-2-yl]phenoxy]acetic acid (PubChem CID 126722684) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-thiazol-2-yl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-thiazol-2-yl]phenoxy]acetic acid
PubChem CID126722684
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-thiazol-2-yl]phenoxy]acetic acid
SMILESCCc1nc(N)nc(N)c1OCc1csc(-c2cccc(OCC(=O)O)c2)n1
InChIInChI=1S/C18H19N5O4S/c1-2-13-15(16(19)23-18(20)22-13)27-7-11-9-28-17(21-11)10-4-3-5-12(6-10)26-8-14(24)25/h3-6,9H,2,7-8H2,1H3,(H,24,25)(H4,19,20,22,23)
InChIKeyRULMUTZIOHTZIK-UHFFFAOYSA-N
XLogP2.37
TPSA146.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-thiazol-2-yl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-thiazol-2-yl]phenoxy]acetic acid (CID 126722684) is 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-thiazol-2-yl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-thiazol-2-yl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-thiazol-2-yl]phenoxy]acetic acid is CCc1nc(N)nc(N)c1OCc1csc(-c2cccc(OCC(=O)O)c2)n1.
What is the InChIKey of 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-thiazol-2-yl]phenoxy]acetic acid?
The InChIKey is RULMUTZIOHTZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c1-2-13-15(16(19)23-18(20)22-13)27-7-11-9-28-17(21-11)10-4-3-5-12(6-10)26-8-14(24)25/h3-6,9H,2,7-8H2,1H3,(H,24,25)(H4,19,20,22,23).
What are the key properties of 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-thiazol-2-yl]phenoxy]acetic acid?
2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-thiazol-2-yl]phenoxy]acetic acid has a molecular weight of 401.45 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxymethyl]-1,3-thiazol-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 126722684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).