2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]anilino]acetic acid

C22H24N4O3 — CID 123399687

IUPAC2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]anilino]acetic acid
SMILESCOc1cccc(-c2cc(NC(C)c3cccc(NCC(=O)O)c3)nc(C)n2)c1
InChIInChI=1S/C22H24N4O3/c1-14(16-6-4-8-18(10-16)23-13-22(27)28)24-21-12-20(25-15(2)26-21)17-7-5-9-19(11-17)29-3/h4-12,14,23H,13H2,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyIYRQPINBMQEPEP-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.13
Rot. Bonds8

About 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]anilino]acetic acid

2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]anilino]acetic acid (PubChem CID 123399687) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]anilino]acetic acid
PubChem CID123399687
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC Name2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]anilino]acetic acid
SMILESCOc1cccc(-c2cc(NC(C)c3cccc(NCC(=O)O)c3)nc(C)n2)c1
InChIInChI=1S/C22H24N4O3/c1-14(16-6-4-8-18(10-16)23-13-22(27)28)24-21-12-20(25-15(2)26-21)17-7-5-9-19(11-17)29-3/h4-12,14,23H,13H2,1-3H3,(H,27,28)(H,24,25,26)
InChIKeyIYRQPINBMQEPEP-UHFFFAOYSA-N
XLogP4.13
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]anilino]acetic acid?
The IUPAC name of 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]anilino]acetic acid (CID 123399687) is 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]anilino]acetic acid?
The canonical SMILES for 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]anilino]acetic acid is COc1cccc(-c2cc(NC(C)c3cccc(NCC(=O)O)c3)nc(C)n2)c1.
What is the InChIKey of 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]anilino]acetic acid?
The InChIKey is IYRQPINBMQEPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c1-14(16-6-4-8-18(10-16)23-13-22(27)28)24-21-12-20(25-15(2)26-21)17-7-5-9-19(11-17)29-3/h4-12,14,23H,13H2,1-3H3,(H,27,28)(H,24,25,26).
What are the key properties of 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]anilino]acetic acid?
2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]anilino]acetic acid has a molecular weight of 392.46 g/mol, XLogP of 4.13, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[[6-(3-methoxyphenyl)-2-methylpyrimidin-4-yl]amino]ethyl]anilino]acetic acid is sourced from PubChem (CID 123399687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).