2-[4-[[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]phenoxy]acetic acid

C17H17N5O3S — CID 71542609

IUPAC2-[4-[[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]phenoxy]acetic acid
SMILESCc1csc(Nc2cc(Nc3ccc(OCC(=O)O)cc3)nc(C)n2)n1
InChIInChI=1S/C17H17N5O3S/c1-10-9-26-17(18-10)22-15-7-14(19-11(2)20-15)21-12-3-5-13(6-4-12)25-8-16(23)24/h3-7,9H,8H2,1-2H3,(H,23,24)(H2,18,19,20,21,22)
InChIKeyXCFMYWOIEQSVKL-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.50
Rot. Bonds7

About 2-[4-[[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]phenoxy]acetic acid

2-[4-[[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]phenoxy]acetic acid (PubChem CID 71542609) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is 2-[4-[[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]phenoxy]acetic acid
PubChem CID71542609
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Name2-[4-[[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]phenoxy]acetic acid
SMILESCc1csc(Nc2cc(Nc3ccc(OCC(=O)O)cc3)nc(C)n2)n1
InChIInChI=1S/C17H17N5O3S/c1-10-9-26-17(18-10)22-15-7-14(19-11(2)20-15)21-12-3-5-13(6-4-12)25-8-16(23)24/h3-7,9H,8H2,1-2H3,(H,23,24)(H2,18,19,20,21,22)
InChIKeyXCFMYWOIEQSVKL-UHFFFAOYSA-N
XLogP3.50
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[4-[[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]phenoxy]acetic acid (CID 71542609) is 2-[4-[[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]phenoxy]acetic acid is Cc1csc(Nc2cc(Nc3ccc(OCC(=O)O)cc3)nc(C)n2)n1.
What is the InChIKey of 2-[4-[[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]phenoxy]acetic acid?
The InChIKey is XCFMYWOIEQSVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-10-9-26-17(18-10)22-15-7-14(19-11(2)20-15)21-12-3-5-13(6-4-12)25-8-16(23)24/h3-7,9H,8H2,1-2H3,(H,23,24)(H2,18,19,20,21,22).
What are the key properties of 2-[4-[[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]phenoxy]acetic acid?
2-[4-[[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]phenoxy]acetic acid has a molecular weight of 371.42 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]amino]phenoxy]acetic acid is sourced from PubChem (CID 71542609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).