2-[4-[[2-(5-chlorothiophen-2-yl)-6-cyclopropylpyrimidin-4-yl]amino]phenyl]acetic acid

C19H16ClN3O2S — CID 90338629

IUPAC2-[4-[[2-(5-chlorothiophen-2-yl)-6-cyclopropylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2cc(C3CC3)nc(-c3ccc(Cl)s3)n2)cc1
InChIInChI=1S/C19H16ClN3O2S/c20-16-8-7-15(26-16)19-22-14(12-3-4-12)10-17(23-19)21-13-5-1-11(2-6-13)9-18(24)25/h1-2,5-8,10,12H,3-4,9H2,(H,24,25)(H,21,22,23)
InChIKeyFIVLLBBYIZJJTA-UHFFFAOYSA-N
MW385.88 g/mol
LogP5.11
Rot. Bonds6

About 2-[4-[[2-(5-chlorothiophen-2-yl)-6-cyclopropylpyrimidin-4-yl]amino]phenyl]acetic acid

2-[4-[[2-(5-chlorothiophen-2-yl)-6-cyclopropylpyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 90338629) has the molecular formula C19H16ClN3O2S and a molecular weight of 385.88 g/mol. Its IUPAC name is 2-[4-[[2-(5-chlorothiophen-2-yl)-6-cyclopropylpyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(5-chlorothiophen-2-yl)-6-cyclopropylpyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID90338629
Molecular FormulaC19H16ClN3O2S
Molecular Weight385.88 g/mol
Exact Mass385.07
IUPAC Name2-[4-[[2-(5-chlorothiophen-2-yl)-6-cyclopropylpyrimidin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2cc(C3CC3)nc(-c3ccc(Cl)s3)n2)cc1
InChIInChI=1S/C19H16ClN3O2S/c20-16-8-7-15(26-16)19-22-14(12-3-4-12)10-17(23-19)21-13-5-1-11(2-6-13)9-18(24)25/h1-2,5-8,10,12H,3-4,9H2,(H,24,25)(H,21,22,23)
InChIKeyFIVLLBBYIZJJTA-UHFFFAOYSA-N
XLogP5.11
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.88
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(5-chlorothiophen-2-yl)-6-cyclopropylpyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(5-chlorothiophen-2-yl)-6-cyclopropylpyrimidin-4-yl]amino]phenyl]acetic acid (CID 90338629) is 2-[4-[[2-(5-chlorothiophen-2-yl)-6-cyclopropylpyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(5-chlorothiophen-2-yl)-6-cyclopropylpyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(5-chlorothiophen-2-yl)-6-cyclopropylpyrimidin-4-yl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2cc(C3CC3)nc(-c3ccc(Cl)s3)n2)cc1.
What is the InChIKey of 2-[4-[[2-(5-chlorothiophen-2-yl)-6-cyclopropylpyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is FIVLLBBYIZJJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2S/c20-16-8-7-15(26-16)19-22-14(12-3-4-12)10-17(23-19)21-13-5-1-11(2-6-13)9-18(24)25/h1-2,5-8,10,12H,3-4,9H2,(H,24,25)(H,21,22,23).
What are the key properties of 2-[4-[[2-(5-chlorothiophen-2-yl)-6-cyclopropylpyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-(5-chlorothiophen-2-yl)-6-cyclopropylpyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 385.88 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(5-chlorothiophen-2-yl)-6-cyclopropylpyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 90338629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).