4-ethyl-2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazole-5-carboxylic acid

C23H22N4O2S — CID 151146818

IUPAC4-ethyl-2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2cc(NCCc3ccc4ccccc4c3C)ncn2)sc1C(=O)O
InChIInChI=1S/C23H22N4O2S/c1-3-18-21(23(28)29)30-22(27-18)19-12-20(26-13-25-19)24-11-10-15-8-9-16-6-4-5-7-17(16)14(15)2/h4-9,12-13H,3,10-11H2,1-2H3,(H,28,29)(H,24,25,26)
InChIKeyMXJIMLOVWIPTAX-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.98
Rot. Bonds7

About 4-ethyl-2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazole-5-carboxylic acid

4-ethyl-2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 151146818) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-ethyl-2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID151146818
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC Name4-ethyl-2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazole-5-carboxylic acid
SMILESCCc1nc(-c2cc(NCCc3ccc4ccccc4c3C)ncn2)sc1C(=O)O
InChIInChI=1S/C23H22N4O2S/c1-3-18-21(23(28)29)30-22(27-18)19-12-20(26-13-25-19)24-11-10-15-8-9-16-6-4-5-7-17(16)14(15)2/h4-9,12-13H,3,10-11H2,1-2H3,(H,28,29)(H,24,25,26)
InChIKeyMXJIMLOVWIPTAX-UHFFFAOYSA-N
XLogP4.98
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazole-5-carboxylic acid (CID 151146818) is 4-ethyl-2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazole-5-carboxylic acid is CCc1nc(-c2cc(NCCc3ccc4ccccc4c3C)ncn2)sc1C(=O)O.
What is the InChIKey of 4-ethyl-2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is MXJIMLOVWIPTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-3-18-21(23(28)29)30-22(27-18)19-12-20(26-13-25-19)24-11-10-15-8-9-16-6-4-5-7-17(16)14(15)2/h4-9,12-13H,3,10-11H2,1-2H3,(H,28,29)(H,24,25,26).
What are the key properties of 4-ethyl-2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazole-5-carboxylic acid?
4-ethyl-2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 418.52 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[6-[2-(1-methylnaphthalen-2-yl)ethylamino]pyrimidin-4-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 151146818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).